Exploring the stability and electronic properties of Zn-doped hematite surfaces for photoelectrochemical water splitting
Publication date: Available online 22 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Joseph Simfukwe, Refilwe Edwin Mapasha, Artur Braun, Mmantsae DialeAbstractFirst-principles calculations of Zinc (Zn) doped {0001} and {011¯2} hematite surfaces for improved photoelectrochemical water splitting have been studied. The single Zn-doped systems were found to be energetically favourable (negative formation energies) and the stability increased with increasing concentration of Zn atoms. Our results show that even with mono-doping of Zn on the topmost layer L1 structure of the {0001} α-Fe2O3 su...
Source: Journal of Physics and Chemistry of Solids - August 23, 2019 Category: Physics Source Type: research

Compositing reduced graphene oxide with interlayer spacing enlarged MoS2 for performance enhanced sodium-ion batteries
Publication date: Available online 23 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Yafeng Li, Haijuan Mao, Cheng Zheng, Jingjing Wang, Zongzhou Che, Mingdeng WeiAbstractThe tremendous volume change, the low conductivity and the aggregation of MoS2 lead to its unsatisfactory electrochemical performance. To overcome these disadvantages, hierarchical MoS2/C grown on reduced graphene oxide (MoS2/C@RGO) nanosheets were fabricated by a simple hydrothermal route in this work. By insertion of semigraphitized carbon, the interlayer spacing of MoS2 is increased, and the MoS2 nanosheets vertically adhere to...
Source: Journal of Physics and Chemistry of Solids - August 23, 2019 Category: Physics Source Type: research

Novel method for the qualitative identification of chromium ions (III) using l-aspartic acid stabilized CdS quantum dots
In this study, l-aspartic acid stabilized CdS quantum dots (L-Asp-CdS QDs) were synthesized via a one-step hydrothermal method and used for the qualitative identification of Cr3+. Cr3+ could be identified rapidly based on the formation of precipitated floccules using this method. Qualitative assessment indicated the resistance of this method to interference from various metal ions and it can be applied over a wide pH range with a qualitative determination limit of 1 μM. Moreover, we demonstrated that the L-Asp-CdS QDs can be employed for the practical detection of Cr3+ in water samples.Graphical abstractL-Asp-CdS QDs ...
Source: Journal of Physics and Chemistry of Solids - August 22, 2019 Category: Physics Source Type: research

High-pressure phase transitions of forsterite from first-principles
Publication date: Available online 21 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): A. Bouibes, A. ZaouiAbstractFrom ab initio evolutionary algorithm, we predict a new high pressure phase transition of Mg2SiO4 (Forsterite) above 30 GPa. At this pressure, Forsterite changes into post-spinel structure with Pbam space group. This structure has attracted the interest of many previous works, but which have not been definitively conclusive. Forsterite is stabilized under further phase transition at 64.5 GPa. Above this pressure, the structure with Cmc21 space group becomes the most stable. (Source: ...
Source: Journal of Physics and Chemistry of Solids - August 22, 2019 Category: Physics Source Type: research

DFT study of optical and electronic properties of anthracene containing PPE-PPVs
Publication date: Available online 19 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): E. Hleli, M. Mbarek, Z. Gouid, C. Ulbrish, S. Romdhane, R. Ben Said, M. Guesmi, D.A.M. Egbe, H. BouchrihaAbstractUsing density functional theory (DFT), we investigate the optoelectronic properties of anthracene-containing poly (p-phenylene-ethynylene)-alt-poly (p-phenylene-vinylene) s (AnE-PVs). On the basis of a simplified AnE-PV polymer model, photoluminescence (PL) and absorption (Abs) spectra, molecular orbitals (LUMO, HUMO) as well as infrared spectrum are calculated. Based on side chain and chain length effec...
Source: Journal of Physics and Chemistry of Solids - August 20, 2019 Category: Physics Source Type: research

Improved toughness of ZrB2–SiC composites with nanopowders obtained by mechanical alloying
In this study, the fracture toughness of ZrB2–SiC compoksites was enhanced by using nanopowders prepared by mechanical alloying. The phase compositions, microstructures, mechanical properties, thermal shock resistance, and oxidation resistance of the prepared ZrB2–SiC composites were systematically investigated. The results showed that the fracture toughness of ZrB2-20 vol% SiC and ZrB2-20 vol% Si2BC3N ceramics improved significantly to 7.80 MPa m1/2 and 8.21 MPa m1/2, respectively. The enhanced toughness was attributable to the toughening effects of in-situ developed BN and graphite plates, and pro...
Source: Journal of Physics and Chemistry of Solids - August 20, 2019 Category: Physics Source Type: research

Unraveling the stacking effect and stability in nanocrystalline antimony through DFT
Publication date: Available online 19 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Showkat Hassan Mir, Vivek Kumar Yadav, Jayant Kumar SinghAbstractTwo-dimensional nanocrystals with semiconducting electronic properties are emerging as promising materials for electronic devices. Here, we present the density functional theory calculations of structural stability, Raman spectra and electronic properties of monolayer, bilayer (AA and AB stacking) and trilayer (AAA and ABC stacking) antimony (Sb). The cohesive energy and phonon band dispersion results revealed that free-standing Sb systems are stable ...
Source: Journal of Physics and Chemistry of Solids - August 20, 2019 Category: Physics Source Type: research

Insights on the stability of the cuprous chloride under high pressure: An equilibrium ab initio atomistic thermodynamics study
Publication date: Available online 19 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Ibrahim A. Suleiman, Ahmad T. Shawaqfeh, Michael Stockenhuber, Eric M. KennedyAbstractDensity functional theory, in conjunction with ab initio atomistic thermodynamics, were used to investigate the stability of the low index cuprous chloride surfaces, and predict the morphology of CuCl nanocrystals under high pressures of chlorine. The rocksalt orientation of the lattice was adopted to resemble a CuCl crystal under high pressure. Under Cl-lean conditions, the defective CuCl(100)+Cl structure was found to be the mos...
Source: Journal of Physics and Chemistry of Solids - August 20, 2019 Category: Physics Source Type: research

Luminescence properties and kinetic parameters of nanocrystalline BaxSr1-xSO4:Dya%,Tbb% powder under gamma excitation
In this study, nanocrystalline barium strontium sulfate complex BaxSr1-x(=0.12,0.50,0.88,0.94)SO4:Dya(=0.1,0.2,0.5,1.5%),Tbb(=0.2,0.4,1,1.5%) powders were prepared via a chemical co-precipitation method at room temperature. The nanocrystalline powders were characterized using X-ray diffraction, scanning electron microscopy, energy dispersive X-ray spectroscopy, transmission electron microscopy, UV–visible spectrometry, thermoluminescence (TL), and photoluminescence. Under gamma ray irradiation, the maximum intensity of the TL glow curves for BaxSr1-xSO4:Dy0.1%,Tb0.2% was obtained with x = 0.88. The nanocrystallin...
Source: Journal of Physics and Chemistry of Solids - August 20, 2019 Category: Physics Source Type: research

Facile fabrication of MnWO4/CdS composites for visible-light-driven photocatalytic Cr(VI) reduction
Publication date: Available online 17 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Haojie Cui, Min Shao, Beibei Li, Yuzhe Zhang, Chao Yao, Zhongyu Li, Song XuAbstractA novel efficient MnWO4/CdS photocatalyst was fabricated, which had effective performance and outstanding stability of photocatalytic Cr(VI) reduction. Various characterization techniques were used to investigate the crystallographic structure, morphology, optical and electrical properties of photocatalysts. By coupling with MnWO4, the photo-absorption capacity of composites was clearly enhanced. The X-ray photoelectron spectra revea...
Source: Journal of Physics and Chemistry of Solids - August 19, 2019 Category: Physics Source Type: research

Gas adsorption induces the electronic and magnetic properties of metal modified divacancy graphene
In this study, based on density functional theory calculations, we investigated the stable configurations, electronic structures, and magnetic properties of metal and non-metal atom-modified graphene substrates. The single-atom metal embedded divacancy (555–777) graphene (555-777-graphene-M, M = Fe, Ni and Pd) exhibited high stability, and the 555-777-graphene-Fe system had a larger magnetic moment than the Ni-doped system. The adsorption of NO on 555-777-graphene-Fe (or -Ni) was more stable than that of the HCN, NH3 and SO2 molecules. Among the other substrates, the NO adsorbed on 555-777-graphene-Fe system had ...
Source: Journal of Physics and Chemistry of Solids - August 19, 2019 Category: Physics Source Type: research

Optical, magnetic, electrical, and chemo-catalytic properties of bio-synthesized CuO/NiO nanocomposites
In this study, we investigated the biogenic synthesis of nanostructured CuO and CuO/NiO nanocomposites using Azardica indica leaf extract as a reducing agent. The structure, surface morphology, and elemental compositions of the synthesized samples were characterized by X-ray diffraction (XRD), field emission scanning electron microscopy with energy-dispersive X-ray (EDX) analysis, transmission electron microscopy, X-ray photoelectron spectroscopy (XPS), and Fourier transform-infrared spectroscopy. XRD analysis indicated that the CuO sample had a monoclinic structure and the CuO/NiO samples exhibited a phase mixture with mo...
Source: Journal of Physics and Chemistry of Solids - August 19, 2019 Category: Physics Source Type: research

Local atomic structure and lattice defect analysis in heavily Co-doped ZnS thin films using X-ray absorption fine structure spectroscopy
Publication date: Available online 17 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): J.A. Hoy-Benítez, R.A. Colina-Ruiz, J.S. Lezama-Pacheco, J. Mustre de León, F.J. Espinosa-FallerAbstractX-ray absorption fine structure (XAFS) spectroscopy was used to address both the local atomic structure and the local electronic structure around Zn, Co, and S in Co-doped ZnS thin films. X-ray absorption near-edge spectroscopy (XANES) revealed changes in the strong pre-edge feature of the S K-edge spectra that depend on the Co concentration and are related to atomic bound-state transitions through ...
Source: Journal of Physics and Chemistry of Solids - August 17, 2019 Category: Physics Source Type: research

Al-zigzag-SiNT (9, 0), Al-armchair-SiNT (5, 5) and Al-chiral-SiNT (9, 3) as catalysts with high efficiency to oxygen reduction reaction in fuel cells
Publication date: Available online 15 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Razieh Razavi, Meysam NajafiAbstractIn recent years due to high usage of fuel cells, the development of novel catalysts to oxygen reduction reaction (ORR) with high efficiency is a fundamental principle. In current study, in acidic environment the performance of Al-zigzag-SiNT (9, 0), Al-armchair-SiNT (5, 5) and Al-chiral-SiNT (9, 3) to ORR were studied by theoretical models. Possible pathways for ORR on Al-zigzag-SiNT (9, 0), Al-armchair-SiNT (5, 5) and Al-chiral-SiNT (9, 3) via Eley-Rideal (ER) and Langmuir-Hinsh...
Source: Journal of Physics and Chemistry of Solids - August 16, 2019 Category: Physics Source Type: research

A comparative study of interface engineering with different hole transport materials for high-performance perovskite solar cells
Publication date: Available online 14 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Syed Zulqarnain Haider, Hafeez Anwar, Yasir Jamil, Muhammad ShahidAbstractIn recent years, perovskite solar cells (PSCs) are performing remarkably with efficiency more than 20%. Performance can further be improved by controlling charge transfer and recombination at electron transport material (ETM)/absorber and absorber/hole transport material (HTM) interfaces which ultimately define conduction band offset (CBO) and valence band offset (VBO). Therefore, it is worthwhile to investigate optimum band offset to get eff...
Source: Journal of Physics and Chemistry of Solids - August 15, 2019 Category: Physics Source Type: research

Electrical properties of alternating acid and amino substituted calixarene Langmuir-Blodgett thin films
Publication date: Available online 13 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Zikriye Özbek, Frank Davis, Rifat CapanAbstractThe Langmuir-Blodgett (LB) alternate layer fabrication technique provides one of the most effective methods to fabricate organic thin films in the nanoscale. The structure of these thin films could be controlled at the molecular scale by spreading a monolayer on an air-water interface followed by sequential transferring of this layer onto a selected solid substrate. These films can be utilized within optical, electrical and biological applications in many differen...
Source: Journal of Physics and Chemistry of Solids - August 14, 2019 Category: Physics Source Type: research

Fabrication of Cupric oxide decorated β-cyclodextrin nanocomposite solubilized Nafion as a high performance electrochemical sensor for l-tyrosine detection
Publication date: Available online 12 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): A. Karthika, D. Rani Rosaline, S.S.R. Inbanathan, A. Suganthi, M. RajarajanAbstractIn the present work, a novel cupric oxide decorated on β-cyclodextrin (CuO/β-CD) nanocomposite was synthesized by sonochemical method. The CuO/β-CD nanocomposites were characterized by UV–vis, Raman, FT-IR, FE-SEM, mapping analysis, XRD techniques. Fascinatingly, the CuO/β-CD nanocomposite Nafion (Nf) solubilized modified glassy carbon electrode (CuO/β-CD/Nf/GCE) has exhibited a superior electrocatalyti...
Source: Journal of Physics and Chemistry of Solids - August 13, 2019 Category: Physics Source Type: research

Rhombic ZnO nanosheets modified with Pd nanoparticles for enhanced ethanol sensing performances: An experimental and DFT investigation
Publication date: Available online 12 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Yong-Hui Zhang, Yu-Liang Li, Xin-Ran Shen, Ke-Fei Xie, Tian-Yu Li, Jiu-Nan Zhao, Qiao-Juan Jia, Fei-Long Gong, Shao-Ming FangAbstractThe rhombic ZnO nanosheets were prepared via a facile and controllable hydrothermal method. The porous Pd@ZnO material was produced by annealing at 400 °C for 2 h. The Pd@ZnO (0.2 wt%) exhibits 4.3 times higher response (142.2 for ethanol with 200 ppm) than the pure ZnO, and shorter response-recovery time (13 s/9 s). The DFT calculation shows that the rhombic ZnO nanos...
Source: Journal of Physics and Chemistry of Solids - August 13, 2019 Category: Physics Source Type: research

Rose spherical structure Ag2S/ZnIn2S4/ZnS composites with visible light response: Enhanced photodegradation and hydrogen production performance
Publication date: Available online 12 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Wang Run, Zhao Lijie, Li Li, Song Qiang, Huang JiweiAbstractAg2S/ZnIn2S4/ZnS composites were synthesized by a microwave-assisted hydrothermal two-step method. The samples were characterized by X-ray diffraction (XRD), UV–visible diffuse reflectance absorption spectroscopy (UV–vis/DRS), photoluminescence (PL), X-ray photoelectron spectroscopy (XPS), high-resolution transmission electron microscopy (HR-TEM), scanning electron microscopy (SEM), and nitrogen adsorption–desorption tests. The results sh...
Source: Journal of Physics and Chemistry of Solids - August 13, 2019 Category: Physics Source Type: research

The effect of the band structure on the Voc value of ternary planar heterojunction organic solar cells based on pentacene, boron subphthalocyanine chloride and different electron acceptors
Publication date: Available online 10 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Z. El Jouad, E.M. El-Menyawy, G. Louarn, L. Arzel, M. Morsli, M. Addou, J.C. Bernède, L. CattinAbstractUsing three organic materials in the cascade configuration of organic photovoltaic cells (OPVs) broadens the absorption range of visible light, resulting in an increase in the short circuit current density (Jsc). Herein, we report for the first time the use of three organic molecules, pentacene, boron subphthalocyanine chloride (SubPc) and fullerene (C60). Upon comparison with the binary pentacene/C60 and S...
Source: Journal of Physics and Chemistry of Solids - August 12, 2019 Category: Physics Source Type: research

Assessing the influence of processing parameters and external loading on the nanoporous structure and morphology of nanoporous gold toward catalytic applications
Publication date: Available online 8 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Joshua Stuckner, Katherine Frei, Sean G. Corcoran, William T. Reynolds, Mitsuhiro MurayamaAbstractNanoporous gold structure gains several unique physical and chemical properties from its nanoscale foam structure composed of ligaments and connected pores. The high specific surface area and interconnected pores make its structure ideal for gas catalysis. Catalytic activity arises in part from the high number density of surface steps and kinks at points of high curvature in the nanoporous structure. However, the struct...
Source: Journal of Physics and Chemistry of Solids - August 9, 2019 Category: Physics Source Type: research

Enhanced catalytic activity of CuO/Cu2O hybrid nanowires for reduction of 4-nitrophenol in water
Publication date: Available online 8 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Kavita Sahu, Biswarup Satpati, Rahul Singhal, Satyabrata MohapatraAbstractFabrication of hybrid nanostructured catalysts has emerged as a current trend for efficient treatment of wastewater. In this work, a simple wet chemical approach was used for the synthesis of CuO/Cu2O hybrid nanowires with low-cost copper acetate as a precursor. The morphology, crystallite size, crystal phase, surface area, and optical properties of the as-synthesized CuO/Cu2O hybrid nanowires were studied by transmission electron microscopy (...
Source: Journal of Physics and Chemistry of Solids - August 9, 2019 Category: Physics Source Type: research

Detection of the piezoelectricity effect in nanocrystals from human teeth
In this study, organic material was removed from dentin and enamel using a chlorinated solution to measure the sole contribution of the inorganic phase. In the direct mode, piezoelectricity is observed when a force applied to the sample produces a voltage. A variable load was applied to the samples with a Shimadzu universal testing machine. In the converse mode, mechanical deformation of the sample occurs under an electric field, which was detected using an atomic force microscope in the piezoelectric mode (piezoresponse force microscope, PFM). For comparison, measurements were also performed on samples where organic (coll...
Source: Journal of Physics and Chemistry of Solids - August 9, 2019 Category: Physics Source Type: research

RuO2-loaded TiO2–MXene as a high performance photocatalyst for nitrogen fixation
Publication date: Available online 7 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Chongyan Hao, Yuan Liao, Yang Wu, Yajing An, Jiannan Lin, Zhengfei Gu, Minhong Jiang, Shi Hu, Xiaotian WangAbstractIn this work, we report RuO2-loaded TiO2–MXene hybrid nanostructure as a promising photocatalyst possessing remarkable activity for photocatalytic nitrogen fixation in water at room temperature. The MXene was synthesized by HF etching of the precursor Ti3AlC2 and used as the substrate for the growth of RuO2 nanoparticles and TiO2 through a hydrothermal reaction. The benign activity is mainly attri...
Source: Journal of Physics and Chemistry of Solids - August 9, 2019 Category: Physics Source Type: research

Electronic structure and magnetism of the 35 K superconductor CsEuFe4As4
Publication date: Available online 7 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Farshad Nejadsattari, Mohammed A. Albedah, Zbigniew M. StadnikAbstractThe results of ab-initio calculations of the electronic structure and magnetism of the new 35 K superconductor CsEuFe4As4 are reported. The electronic band structure and the density of states are presented and discussed in detail. The origin of the chemical bonding between the constituent atoms is discussed in detail. The evidence is provided for the existence of a mixture of ionic, covalent, and metallic bonding. It is demonstrated that the mag...
Source: Journal of Physics and Chemistry of Solids - August 9, 2019 Category: Physics Source Type: research

Energy of a finite three-dimensional electron gas of spinless electrons
Publication date: Available online 7 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Orion CiftjaAbstractWe study a finite three-dimensional electron gas system consisting of an arbitrary number of electrons embedded in a finite cubic domain. The electrons are treated as spinless particles implying that the system under consideration represents a fully spin-polarized Fermi quantum phase of electrons. The cubic region is uniformly filled with a positive background that ensures overall charge neutrality. We apply a Hartree-Fock approach that starts with a Slater determinant wave function of normalized...
Source: Journal of Physics and Chemistry of Solids - August 9, 2019 Category: Physics Source Type: research

Experimental and quantum chemical studies on SHG, Z-scan and optical limiting investigation of 2-amino-5-bromopyridinium trifluoroacetate single crystal for optoelectronic applications
Publication date: Available online 6 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): M. Saravanakumar, J. Chandrasekaran, M. Krishnakumar, B. Babu, G. Vinitha, Mohd AnisAbstractThe 2-amino-5-bromopyridinium trifluoroacetate (2A5BPTFA) crystal has been successfully grown by solvent slow evaporation technique. The grown crystal is found to belong to non-centrosymmetric space group Pna21 with orthorhombic crystal system, which has been confirmed from single crystal X-ray diffraction analysis. The crystalline nature of the 2A5BPTFA is supported by powder X-ray diffraction technique. The molecular struct...
Source: Journal of Physics and Chemistry of Solids - August 7, 2019 Category: Physics Source Type: research

A handy guide to complex cluster formation in the crystalline model of two-dimensional layered perovskite halide salt
Publication date: Available online 6 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Beata StaśkiewiczAbstractThe paper presents significantly salient issue in the field of two dimensional halide-based perovskites with diammonium cations on the example of one of their representatives, i.e. compound of chemical formula (NH3)2(CH2)3CdBr4, as one of the important contemporary targets. We have focused our attention on the mechanism of complex cluster formation revealed by dielectric spectroscopy measurements. Dielectric modulus representation obtained for the investigated sample was interpreted within ...
Source: Journal of Physics and Chemistry of Solids - August 7, 2019 Category: Physics Source Type: research

Thermoelectric transport in poly(G)-poly(C) double chains
Publication date: Available online 6 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): J.E. González, M. Cruz-Irisson, V. Sánchez, C. WangAbstractElectronic and phononic transport in DNA systems with macroscopic length are studied by means of a real-space renormalization method within the Boltzmann formalism, where the poly(G)-poly(C) base-pair segments arranged following periodic and Fibonacci sequences are comparatively analyzed. The fishbone model and the two-site coarse grain model based on the Born potential including central and non-central interactions are respectively used for th...
Source: Journal of Physics and Chemistry of Solids - August 7, 2019 Category: Physics Source Type: research

Octahedral distortion and electronic properties of the antiperovskite oxide Ba3SiO: First principles study
In this study, based on first principles calculations, we investigated the vibrational and electronic structure of the antiperovskite oxide Ba3SiO. The low temperature Pbnm structure was characterized in terms of the group-to-subgroup transition based on the vibrational modes obtained for the cubic Pm3¯m high-symmetry structure. We also observed a metal-to-insulator transition when passing from the cubic phase to the orthorhombic phase, which demonstrates the strong correlation between the octahedral rotations and tilting with respect to the electronic structure in Ba3SiO. Finally, we explored the xy biaxial strain as...
Source: Journal of Physics and Chemistry of Solids - August 7, 2019 Category: Physics Source Type: research

TiO2-loaded carbon fiber: Microwave hydrothermal synthesis and photocatalytic activity under UV light irradiation
Publication date: Available online 7 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Zhudan Chu, Linlin Qiu, Yue Chen, Zhishan Zhuang, Pingfan Du, Jie XiongAbstractRecycling and rapid synthesis of photocatalysts are of significant importance in wastewater degradation. Herein, a systemic strategy was developed, employing loaded nano-TiO2 on carbon fiber (CF) utilizing microwave hydrothermal method for the fast and efficient preparation of photocatalysts. The prepared TiO2/CF was characterized using a variety of analytical techniques, including scanning electron microscopy (SEM), X-ray diffraction (XR...
Source: Journal of Physics and Chemistry of Solids - August 7, 2019 Category: Physics Source Type: research

A one-step SC-CO2 assisted technique to produce compact PVDF-HFP MoS2 supercapacitor device
Publication date: Available online 5 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Maria Sarno, Lucia Baldino, Carmela Scudieri, Stefano Cardea, Ernesto ReverchonAbstractSafety, easiness, and ecologically friendly preparation methods are key features in the fabrication of a portable supercapacitor. In this work, it is reported the use of supercritical CO2 (SC–CO2)-assisted gel drying for the direct preparation in a one-step of a novel porous and portable supercapacitor device. It consists of three layers, grown together and able to uptake a large amount of an ionic liquid, of an aerogel of P...
Source: Journal of Physics and Chemistry of Solids - August 6, 2019 Category: Physics Source Type: research

Effect of confined longitudinal optical-phonons on cyclotron resonance absorption full width at half maximum in quantum wells
In this study, using the projection operator method, we investigated the influence of longitudinal optical (LO)-phonon confinement on the cyclotron resonance (CR) effect in quantum wells by calculating the expression for the absorption power. The full width at half maximum (FWHM) was obtained for the CR peaks using a computational method. The numerical results were determined for GaAs quantum wells based on three models of confined phonons delineated by Ridley, Fuchs–Kliewer, and Huang–Zhu, and for the bulk phonons. The CR absorption FWHM increased as the magnetic field and temperature increased, but decreased ...
Source: Journal of Physics and Chemistry of Solids - August 4, 2019 Category: Physics Source Type: research

New conjugated organic matrix-carbon nanotube functionalization: DFT modeling and spectroscopic analysis
Publication date: Available online 2 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): H. Bouazizi, A. Mabrouk, M.B. Braiek, T. Mestiri, K. AlimiAbstractThe materials referred to in this work are two cyano oligo-phenylene-vinylenes, soluble in chloroform, possessing donor and acceptor groups with a completely extended π-electron system on the whole chain. For a better description of the correlation structure-properties of these new materials, we proceeded via spectroscopic analyses and experiment techniques, such as thermogravimetric analysis (TGA), infrared spectroscopy (IR), optical absorption (O...
Source: Journal of Physics and Chemistry of Solids - August 3, 2019 Category: Physics Source Type: research

Reverse non-equilibrium molecular dynamics simulations on the thermal conductivity of three-dimensional graphene nano-ribbon foams
In this study, thermal conducting characteristics of a novel hybrid nanostructure consisting of covalently bonded graphene nanoribbon units with/without fullerenes are investigated by performing reverse non-equilibrium molecular dynamics simulations. Simulation results imply that the proposed nanostructure presents significant thermal conducting performance with an isotropic thermal behavior despite the anisotropic thermal characteristics of graphene nanoribbons. Furthermore, thermal conductivity (TC) of the network specimens are shown to be considerably influenced by the ambient temperature and the strain state of the spe...
Source: Journal of Physics and Chemistry of Solids - August 3, 2019 Category: Physics Source Type: research

Low-wavenumber Raman spectra of l-tyrosine, l-tyrosine hydrochloride, and l-tyrosine hydrobromide crystals at high temperatures
Publication date: Available online 3 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): C.A.A.S. Santos, R.J.C. Lima, P.F. Façanha Filho, A.O. dos Santos, J.A. Lima, P.T.C. FreireAbstractCrystals of l-tyrosine and semiorganic l-tyrosine hydrochloride and l-tyrosine hydrobromide, known for their nonlinear optical properties, were studied by Raman spectroscopy in the temperature range from 298 to 453 K. Hydrogen bonding at room temperature and thermal decomposition are correlated with Raman bands in the low-wavenumber region at approximately 120 cm−1. The detailed analysis of these bands...
Source: Journal of Physics and Chemistry of Solids - August 3, 2019 Category: Physics Source Type: research

Growing dendritic SiC on 1D SiC nanowire: Enhancement of electromagnetic wave absorption performance
Publication date: Available online 1 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Xiaolin Lan, Zechao Qiu, Bing Yan, Yongjun Xu, Zhanwei Cao, Xiaochen Zhang, Zifa Chen, Zhijiang WangAbstractDendritic nanomaterial exhibits a unique structure and an excellent performance. Silicon carbide (SiC) nanowires with dendritic structure were synthesized for the first time by using facile methods that combine electroless plating Fe with carbon thermal reduction. The dendritic SiC nanowires show an improved microwave absorption performance compared with their linear counterparts. The maximum reflection loss (...
Source: Journal of Physics and Chemistry of Solids - August 2, 2019 Category: Physics Source Type: research

One step and fast preparation of VOx/g-C3N4 photocatalyst via microwave heating for effective degradation of RhB under visible light
Publication date: Available online 1 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Chunran Zhao, Yijing Chen, Chihao Li, Qingle Zhang, Pengfei Chen, Keli Shi, Ying Wu, Yiming HeAbstractThis work reports a microwave heating method for synthesis of a VOx/g-C3N4 complex for applications in photocatalytic degradation of rhodamine B (RhB) under visible light illumination. The facile strategy allows the fabrication of the VOx/g-C3N4 composite in 40 min with NH4VO3 and melamine as precursors. A thorough investigation was performed to investigate the structure, morphology, photoabsorption performance an...
Source: Journal of Physics and Chemistry of Solids - August 2, 2019 Category: Physics Source Type: research

A promising and new single-atom catalyst for CO oxidation: Si-embedded MoS2 monolayer
Publication date: Available online 1 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Mehdi D. Esrafili, Safa HeydariAbstractUsing dispersion-corrected density functional theory calculations, we introduce a silicon atom embedded MoS2 (Si–MoS2) as new and robust catalyst for oxidation of CO to CO2. According to our results, CO and O2 molecules are largely activated over Si–MoS2 due to considerable hybridization between the Si-3d and O2-2π* or CO-2π* states. The first step of CO oxidation (i.e., CO + O2 → CO2 + O*) preferably proceeds via the Langmuir-Hinshelw...
Source: Journal of Physics and Chemistry of Solids - August 2, 2019 Category: Physics Source Type: research

Unmodified hot spot in hybridized nanorod dimer for extended surface-enhanced Raman scattering
Publication date: Available online 1 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Junqiao Wang, Yanan Wu, Chunzhen Fan, Erjun Liang, Yan Li, Pei DingAbstractThe development of new and simple surface-enhanced substrates is primarily motivated by the ability to design and investigate the plasmonic structures to achieve the optimal performance in enhanced spectroscopy. In this work, we numerically design the plasmonic substrates by embedding a nanorod dimer antenna into a nanoring resonator. The single-layer composite substrate reveals a double-resonance response with a broad-spectrum electric field...
Source: Journal of Physics and Chemistry of Solids - August 2, 2019 Category: Physics Source Type: research

Characterization of aluminum 8-hydroxyquinoline microbelts and microdots, and photodiode applications
Publication date: Available online 2 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): O. Sevgili, S. Canlı, F. Akman, I. Orak, A. Karabulut, N. YıldırımAbstractIn the present study, we investigated the electrical, optical, and photoresponse characteristics of aluminum 8-hydroxyquinoline (Alq3)/silicon heterojunctions. The Alq3 thin film was successfully coated using the spin coating method on p-type Si. In order to determine the energy band gap diagram, the highest occupied molecular orbital-lowest unoccupied molecular orbital energy diagram was simulated with the density functional theory progra...
Source: Journal of Physics and Chemistry of Solids - August 2, 2019 Category: Physics Source Type: research

One-pot synthesis of ZnO–Ag and ZnO–Co nanohybrid materials for photocatalytic applications
Publication date: Available online 31 July 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Blanca L. Martínez-Vargas, S.M. Durón-Torres, D. Bahena, J.L. Rodríguez-López, Juan M. Peralta-Hernández, Alain PicosAbstractZnO–Ag and ZnO–Co nanohybrid materials with different Ag and Co contents were successfully prepared through a simple one-pot method at room temperature in the absence of surfactants. This synthesis route is effective and environmentally friendly and can produce spherical nanoparticles with sizes between 7 and 20 nm. The nanohybrid materials were ...
Source: Journal of Physics and Chemistry of Solids - August 2, 2019 Category: Physics Source Type: research

DFT modelling of tantalum pentafluoride extraction with phosphorus-based extractants – A molecular dynamics study
Publication date: Available online 1 August 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): M.J. Ungerer, C.G.C.E. van Sittert, D.J. van der Westhuizen, H.M. KriegAbstractSolvent extraction (SX) is a powerful method for both the separation and extraction of metals, resulting in high purity metals. The transition metals tantalum (Ta) and niobium (Nb) are of considerable significance, for example in the nuclear energy sector, where Nb is used as a cladding material and Ta in high-temperature, oxidation-resistant alloys, capacitors, and specialised materials. For these applications, the metals are needed in h...
Source: Journal of Physics and Chemistry of Solids - August 2, 2019 Category: Physics Source Type: research

Incorporation of nanosized ZnWO4 and Fe3O4 on graphitic carbon nitride to fabricate a novel, highly active magnetically recoverable catalyst in Claisen–Schmidt condensation
Publication date: Available online 29 July 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Arijita Paul, Meghali Devi, Siddhartha Sankar DharAbstractHerein we outline a facile and viable approach for successful anchoring of ZnWO4 and Fe3O4 nanoparticles on graphitic carbon nitride (g-C3N4) through ultrasonication and microwave irradiation. The as-synthesised nanocomposite, g-C3N4–Fe3O4–ZnWO4, was characterised using Fourier transmission infrared spectroscopy, X-ray diffraction, scanning electron microscopy, energy-dispersive X-ray spectroscopy, transmission electron microscopy, vibrating-sample...
Source: Journal of Physics and Chemistry of Solids - July 30, 2019 Category: Physics Source Type: research

Editorial Board
Publication date: November 2019Source: Journal of Physics and Chemistry of Solids, Volume 134Author(s): (Source: Journal of Physics and Chemistry of Solids)
Source: Journal of Physics and Chemistry of Solids - July 30, 2019 Category: Physics Source Type: research

Binary solvent controllable synthesis of BiOCl towards enhanced photocatalytic activity
In this study, microspheric BiOCl with outstanding photocatalytic performance was fabricated through a binary solvent-mediated strategy. The morphologies and phases of samples were controlled by regulating the ratio of ethylene glycol (EG) and N, N-dimethylformamide (DMF). As the ratio of EG/DMF decreased, the phases of samples transformed from BiOCl to Bi/BiOCl and the size of the samples become larger. Through exploring the growth mechanism of the synthesized samples, the viscosity of binary solvent was found to be effective in the growth process. When the ratio of EG/DMF was 1/5, the samples exhibited the better photoca...
Source: Journal of Physics and Chemistry of Solids - July 28, 2019 Category: Physics Source Type: research

Theoretical investigation of surface electronic structure and thermodynamic energies of (1x1) polar and nonpolar K1/2Bi1/2TiO3 (001) surfaces
Publication date: Available online 23 July 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): P. Karuna Kumari, Manish K. NiranjanAbstractTheoretical investigations are carried to explore surface electronic structure and surface energetics of (1 × 1) polar and nonpolar (001) surfaces of room temperature tetragonal phase of lead-free relaxor ferroelectric K1/2Bi1/2TiO3 (KBT) within the framework of density functional theory. In particular, polar (KO)-, (BiO)+ and non-polar (TiO2)0 terminations with bulk P4mm symmetry and non-polar (K1/2Bi1/2O)0 and (TiO2)0 terminations with bulk P4bm symmetry are exp...
Source: Journal of Physics and Chemistry of Solids - July 24, 2019 Category: Physics Source Type: research

Mechanism underlying visible-light photocatalytic activity of Ag/AgBr: Experimental and theoretical approaches
In this study, Ag/AgBr particles were prepared by a simple one-pot synthesis method and used for degradation of Reactive Black 5 (RB5) as a model pollutant aiming to understand the effect of concentration of excess silver ions on SPR phenomenon, and to employ experimental and theoretical approaches to pinpoint the reactive oxidative species (ROS) responsible for RB5 degradation. 16.2% of initial 50 mg/L RB5 was degraded using 0.5 g/L AgBr (Ag+:AgBr = 0, i.e. no excess Ag+) under 60 min VL irradiation. Under identical experimental conditions, RB5 degradation increased to 86.5% using Ag/AgBr synthesized as Ag+:AgBr...
Source: Journal of Physics and Chemistry of Solids - July 24, 2019 Category: Physics Source Type: research

Structural and electronic properties of BN co-doped and BN analogue of twin graphene sheets: A density functional theory study
Publication date: Available online 23 July 2019Source: Journal of Physics and Chemistry of SolidsAuthor(s): Roya Majidi, Timon RabczukAbstractTwin graphene is a new allotrope of carbon that exhibits semiconducting properties. In the present work, structural and electronic properties of BN co-doped twin graphene and twin graphene-like BN-C sheets were studied by density functional theory. The thermal stability of these sheets was confirmed by calculation of the cohesive and formation energies. Negative cohesive and formation energies depict that BN substitution process in twin graphene sheet is exothermic and all twin graph...
Source: Journal of Physics and Chemistry of Solids - July 24, 2019 Category: Physics Source Type: research

Synthesis, characterization and theoretical calculation of a noncentrosymmetric compound, Cs0.92B0.92Si5.08O12
Publication date: December 2019Source: Journal of Physics and Chemistry of Solids, Volume 135Author(s): Kun Chai, Hongyi LiAbstractBy introducing SiO4 group into borate, we obtained a noncentrosymmetric compound, Cs0.92B0.92Si5.08O12. Using single crystal X-ray diffraction technology, we determined the structure of Cs0.92B0.92Si5.08O12, which can be described as a three dimensional (3D) framework composed of Si/BO4 tetrahedra via corner-sharing O atoms, and the Cs atoms reside in the large tunnels in its 3D frame. Structural comparisons between the title crystal and other reported cesium borosilicates, particularly CsBGe5O...
Source: Journal of Physics and Chemistry of Solids - July 24, 2019 Category: Physics Source Type: research