Exploring the transposition effects on the electronic and optical properties of Cs2AgSbCl6 via a combined computational-experimental approach

Zhou, J; Rong, XM; Molokeev, MS; Zhang, XW; Xia, ZG JOURNAL OF MATERIALS CHEMISTRY A, 6 (5):2346-2352; 10.1039/c7ta10062k FEB 7 2018

The electronic and optical properties of perovskites are related to the local structures of the compounds and define their functional applications. Herein we have prepared a double perovskite Cs2AgSbCl6, which crystallized in the cubic structure with the space group Fm-3m and the material is found to have a varied band gap associated with different body colors. The anti-site defect model was established to investigate transposition influence on the optical and electronic properties of the double-perovskite Cs2AgSbCl6, and the proposed model clearly explained the as-observed variable body color. Cs2AgSbCl6 perovskite has a high decomposition temperature and is stable upon prolonged exposure to air and moisture, which emphasize its potential in the field of photovoltaic absorbers and optoelectronic applications.