2019年10月
First-Principles Study on Electronic and Optical Properties of Pb-Free Halide Perovskites Cs2TiX6 (X = Br, I) in Comparison with CH3NH3PbX3 (X = Br, I)
Journal of the Physical Society of Japan
- ,
- 巻
- 88
- 号
- 10
- 開始ページ
- 104802
- 終了ページ
- 104802
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.7566/JPSJ.88.104802
- 出版者・発行元
- Physical Society of Japan
We have investigated the electronic and optical properties of inorganic halide perovskites Cs2TiX6 (X = Br, I) using first-principles calculations based on the density functional theory, comparing them with those of CH3NH3PbX3 (X = Br, I). In particular, the absorption coefficients are calculated using the four-component spinors obtained as the solutions of the Dirac-Kohn-Sham equations. Our results show that Cs2TiX6 possess larger absorption coefficients than CH3NH3PbX3 in the main part of the solar spectrum. Furthermore, we calculate the nuclear quadrupole coupling constant C-Q of Br-79 and I-127 for Cs2TiX6 prior to experiments and evaluate the reliability of our calculated C-Q carefully. The reliability of the calculations is confirmed by comparing the calculated and experimental C-Q for the isostructural material K2PtBr6 as well as by examining those for MAPbX(3) and CsSnI3.
- ID情報
-
- DOI : 10.7566/JPSJ.88.104802
- ISSN : 0031-9015