卤化物
四方晶系
钙钛矿(结构)
正交晶系
带隙
材料科学
结晶学
晶体结构
化学
无机化学
光电子学
作者
Xin Mao,Lei Sun,Tao Wu,Tianshu Chu,Wei Deng,Keli Han
标识
DOI:10.1021/acs.jpcc.8b02448
摘要
In order to address an all-inorganic halide lead-free perovskite for potential photovoltaic applications, we carried out first-principles calculations of bandgaps of 260 all-inorganic halide perovskites belonging to the class ABX3, with A = Li, Na, K, Rb, Cs, B = Pb, Sn, and Ge, and X = F, Cl, Br, I. Three most common crystal symmetries were chosen, including cubic, tetragonal, and two orthorhombic phases. The bandgap exhibited increase with the decreasing of the anions radius (I, Br, Cl, F) and lowering the symmetry of the structures. With consideration of multiple factors forming perovskites, we reported three all-inorganic lead-free halides perovskites including cubic-KSnCl3, cubic-RbSnCl3, and trigonal-NaGeBr3 as candidates with desirable bandgap (1.24–1.44 eV) for photovoltaic applications.
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