A DFT study of Janus structure of S and Se in HfSSe layered as a promising candidate for electronic devices

Publication date: Available online 18 December 2019Source: Journal of Molecular Graphics and ModellingAuthor(s): M. Barhoumi, K. Lazaar, S. Bouzidi, M. SaidAbstractThe transition-metal dichalcogenides are presently being intensively researched because of their unique optoelectronic properties. Further, the success of TMDs in all areas of science without exception has opened the street to find other two-dimensional materials. Based on density functional theory, we study the vibrational and electronic properties of the mixed-phase of S and Se in HfSSe system, i.e, HfSSe monolayer and HfSSe/HfSSe bilayer. In this framework, our systems are full dynamically stable, which shown by their phonon dispersion. Also, we found that the HfSSe (heterolayer) monolayer is an indirect semiconductor (0.63 eV with BLYP), while the HfSSe (alternating) monolayer is a direct semiconductor (0.753 eV with BLYP). Our AA, AB, AA′, and AB′ of HfSSe/HfSSe (heterolayer) bilayer are indirect band gaps in a range 0.361–0.830 eV, which are promising candidates for electronic devices as field-effect transistors, photodetectors, and other optoelectronics. Nevertheless, HfSSe/HfSSe (alternating) bilayer is a direct bandgap semiconductor with a value of 0.671 eV, when vdW is used.Graphical abstract
Source: Journal of Molecular Graphics and Modelling - Category: Molecular Biology Source Type: research