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

DOI

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.

Copyright

© 2017, the Authors. Published by Atlantis Press.

Open Access

This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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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  - Proceedings of the 2017 International Conference on Manufacturing Engineering and Intelligent Materials (ICMEIM 2017)
PB  - Atlantis Press
SP  - 260
EP  - 264
SN  - 2352-5401
UR  - https://doi.org/10.2991/icmeim-17.2017.44
DO  - 10.2991/icmeim-17.2017.44
ID  - Ji2017/02
ER  -