Theoretical Design and Simulations of Hole Transporting Materials Based on 2,2′,7,7′-Tetrakis(N,N-Di-p-Methoxyphenyl-Amine)9,9′-Spirobifluorene for Organic-Inorganic Hybrid Perovskite Solar Cells

Publication date: Available online 3 September 2019Source: Computational and Theoretical ChemistryAuthor(s): Bing Zhang, Yingxue Xu, Jieqin Yang, Yinjie Liao, Lei Tong, Shijie ZhouAbstract2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenyl-amine)9,9′-spirobifluorene represents one of the most effective hole transporting materials in high efficiency perovskite solar cells. Due to the electronic structural diversity of the perovskite material, 20 spirobifluorene derivatives were designed based on the 2,2′,7,7′-tetrakis(N,N-di-p-methoxyphenyl-amine)9,9′-spirobifluorene structural template aiming to achieve suitable energy level alignment with perovskite materials that have lower valence band maximums. The designed molecules aim to obtain better absorption spectrum complementation with low-dimensional perovskite materials to eventually get solar cells with ideal efficiencies. The geometry changes caused by different substitutions of diphenylamine groups, the highest occupied molecular orbital energy level regulations by the introduction of nitrogen atoms and methoxy groups on different sites, the reorganization energy variations and the adsorption spectra of all the novel structures were carefully predicated and compared with available experimental data. The relationships between the structural variations and the electronic and energy changes are qualitatively and quantitatively discussed.Graphical abstract

Source: Computational and Theoretical Chemistry - September 4, 2019 Category: Chemistry Source Type: research