甲脒
三卤化物
碘化物
钙钛矿(结构)
密度泛函理论
材料科学
带隙
化学物理
化学
电子结构
计算化学
纳米技术
无机化学
光电子学
结晶学
卤化物
作者
Sanjun Wang,Wenbo Xiao,Fei Wang
出处
期刊:RSC Advances
[The Royal Society of Chemistry]
日期:2020-01-01
卷期号:10 (54): 32364-32369
被引量:32
摘要
Hybrid organic-inorganic perovskites have been one of the most active areas of research into photovoltaic materials. Despite the extremely fast progress in this field, the electronic properties of formamidinium lead iodide perovskite (FAPbI3) that are key to its photovoltaic performance are relatively poorly understood when compared to those of methylammonium lead iodide (MAPbI3). In this study, first-principles total energy calculations based on density functional theory were used to investigate the favored orientation of FA. Different theoretical methods, with or without incorporation of spin-orbit coupling (SOC) effects, were used to study the structure, electronic properties, and charge-carrier effective mass. Also the SOC-induced Rashba k-dependent band splitting, density of states and optical properties are presented and discussed. These results are useful for understanding organic-inorganic lead trihalide perovskites and can inform the search for new materials and design rules.
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