Tuning band gaps and optical absorption of BiOCl through doping and strain: insight form DFT calculations

Author:

Zhang Le123,Tang Zhen-Kun4563ORCID,Lau Woon-Ming789103,Yin Wen-Jin1112133,Hu Shu-Xian123,Liu Li-Min123ORCID

Affiliation:

1. Beijing Computational Science Research Center

2. Beijing 100193

3. China

4. College of Physics and Electronics Engineering

5. Hengyang Normal University

6. Hengyang 421008

7. Center for Green Innovation

8. School of Mathematics and Physics

9. University of Science & Technology Beijing

10. Beijing 100083

11. School of Physics and Electronic Science

12. Hunan University of Science and Technology

13. Xiangtan 411201

Abstract

Doping and strain were used to tune the electronic structures and optical properties of BiOCl using first principle calculations.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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