Proceedings of the 2017 International Conference on Manufacturing Engineering and Intelligent Materials (ICMEIM 2017)

The Effect Of Cation Vacancy On The Properties Of CsSnI3 Perovskite Based On The First Principle

Authors
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.
DOI
https://doi.org/10.2991/icmeim-17.2017.44How to use a DOI?
Keywords
Cation Vacancy, CsSnI3Perovskite, The First Principle, Band Gap, Optical Properties
Abstract
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.
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Proceedings
2017 International Conference on Manufacturing Engineering and Intelligent Materials (ICMEIM 2017)
Part of series
Advances in Engineering Research
Publication Date
February 2017
ISBN
978-94-6252-317-3
ISSN
2352-5401
DOI
https://doi.org/10.2991/icmeim-17.2017.44How to use a DOI?
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  -