作者
Weiwei Meng, Xiaoming Wang, Zewen Xiao, Jianbo Wang, David B Mitzi, Yanfa Yan
发表日期
2017/7/6
期刊
The journal of physical chemistry letters
卷号
8
期号
13
页码范围
2999-3007
出版商
American Chemical Society
简介
Using density functional theory calculations, we analyze the optical absorption properties of lead (Pb)-free metal halide perovskites (AB2+X3) and double perovskites (A2B+B3+X6) (A = Cs or monovalent organic ion, B2+ = non-Pb divalent metal, B+ = monovalent metal, B3+ = trivalent metal, X = halogen). We show that if B2+ is not Sn or Ge, Pb-free metal halide perovskites exhibit poor optical absorptions because of their indirect band gap nature. Among the nine possible types of Pb-free metal halide double perovskites, six have direct band gaps. Of these six types, four show inversion symmetry-induced parity-forbidden or weak transitions between band edges, making them not ideal for thin-film solar cell applications. Only one type of Pb-free double perovskite shows optical absorption and electronic properties suitable for solar cell applications, namely, those with B+ = In, Tl and B3+ = Sb, Bi. Our results provide …
引用总数
201720182019202020212022202320245265562878811650