First-Principles Screening of Lead-Free Methylammonium Metal Iodine Perovskites for Photovoltaic Application

Although organo-halide lead perovskite solar cells have achieved outstanding photovoltaic performance in recent years, environmental concern about lead pollutant limits its large-scale commercialization. To address lead-free organo-halide perovskite materials, here we report first-principles screeni...

Full description

Saved in:
Bibliographic Details
Published inJournal of physical chemistry. C Vol. 121; no. 44; pp. 24359 - 24364
Main Authors Jiang, Lei, Wu, Tao, Sun, Lei, Li, Ya-Juan, Li, Ai-Long, Lu, Rui-Feng, Zou, Kun, Deng, Wei-Qiao
Format Journal Article
LanguageEnglish
Published American Chemical Society 09.11.2017
Online AccessGet full text

Cover

More Information
Summary:Although organo-halide lead perovskite solar cells have achieved outstanding photovoltaic performance in recent years, environmental concern about lead pollutant limits its large-scale commercialization. To address lead-free organo-halide perovskite materials, here we report first-principles screening of different perovskite materials MAXI3 with consideration of all possible (27 in total) divalent metal ions. Ten kinds of perovskite structures are obtained with a nonzero bandgap, and the others are metallic. Among them, five kinds of perovskite materials (MAXI3: X = Pb, Sn, Ge, Cd, Be) have appropriate bandgaps as the light-absorbing material in solar cells, in which MACdI3 and MABeI3 are reported for the first time. Various corresponding experiments have been carried out to confirm our theoretical predictions.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.7b04685