The Effect Of Cation Vacancy On The Properties Of CsSnI3 Perovskite Based On The First Principle
- Deng-hui Ji, Cong-min Zhang, Xing-ze Ge, Xiu-ling Li, Zhi-wei Zeng, Ming-zhe Hu
- Corresponding Author
- Deng-hui Ji
Available Online February 2017.
- https://doi.org/10.2991/icmeim-17.2017.44How to use a DOI?
- Cation Vacancy, CsSnI3Perovskite, The First Principle, Band Gap, Optical Properties
- We used the CASTEP program to build seven configurations of cubic CsSnI3 with cation vacancy at the A or B sites. The physical properties including geometric structure, electronic structure, states density and optical absorption properties has been calculated successfully by the generalized gradient approximation. The band structures show the Cs1-xSnI3 perovskites with self-doped at the A sites when x=0.00, 0.125, 0.50 have conductor performance, but the configuration with x=0.037 has the semiconductor performance, and all the CsSn1-yI3 perovskites with vacancy at the B sites when x=0.00, 0.037, 0.125, 0.50 have the semiconductor performance, too.
- Open Access
- This is an open access article distributed under the CC BY-NC license.
Cite this article
TY - CONF AU - Deng-hui Ji AU - Cong-min Zhang AU - Xing-ze Ge AU - Xiu-ling Li AU - Zhi-wei Zeng AU - Ming-zhe Hu PY - 2017/02 DA - 2017/02 TI - The Effect Of Cation Vacancy On The Properties Of CsSnI3 Perovskite Based On The First Principle BT - 2017 International Conference on Manufacturing Engineering and Intelligent Materials (ICMEIM 2017) PB - Atlantis Press SN - 2352-5401 UR - https://doi.org/10.2991/icmeim-17.2017.44 DO - https://doi.org/10.2991/icmeim-17.2017.44 ID - Ji2017/02 ER -