甲脒
卤化物
钙钛矿(结构)
密度泛函理论
锡
带隙
材料科学
碘化物
串联
分子
吸收(声学)
无机化学
化学物理
计算化学
化学
结晶学
光电子学
有机化学
复合材料
冶金
作者
D. Bharath Raja,K. Shanmuga Sundaram,R. Vidya
出处
期刊:Solar Energy
[Elsevier]
日期:2020-09-01
卷期号:207: 1348-1355
被引量:12
标识
DOI:10.1016/j.solener.2020.07.044
摘要
The Organic-Inorganic halide perovskites of ABX3 type (A: Organic cation, B: Metal cation, X: Halide anion) have exceptional electronic properties which attract broad interest. The widely studied Methylammonium Lead Iodide (MAPbI3) is toxic and less stable. Hence there is a need to find potential alternative materials. We report in this study, the density functional theory calculations for the tin-based hybrid perovskite ASnBr3 (where A is an organic molecule: Formamidinium, Dimethylammonium or Azetidinium). We considered 106 different combinations of the constituent element/molecules and shortlisted three potential structures based on the factors like material abundance, bandgap, toxicity and stability. The structures were systematically analysed for their structural and electronic properties based on Density Functional Theory (DFT) calculations using Generalized Gradient Approximation (GGA) functional and GW approximations. Wide tunable bandgap with the range of 2.09 to 4.9 eV and corresponding changes in the optical absorption properties obtained by substituting different organic cations. The tin-based organic-inorganic halide perovskite may find application in tandem solar cells, which may enhance the efficiency of solar energy conversion.
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