Study on the Electronic Structures of ZnS and Ag-doped ZnS from Density Functional Theory

DOI

10.2991/icsmim-15.2016.169How to use a DOI?

Keywords

density functional theory, electronic structure, Ag-doped ZnS

Abstract

The band structures and electronic structures of pristine and Ag-doped zinc blende ZnS were calculated with the ab-initio ultra-soft pseudopotential plane wave approximation method based on density functional theory (DFT). The results show that Ag-doping narrows the band gap of ZnS and the acceptor impurity level is introduced by importing impurity Ag. It is pointed out that the acceptor level is hybridization due to the overlapping of the Ag-4d and S-3p. By analysis of Mulliken populations, Zn-S bond has strong covalence in ZnS and the covalence of bond Ag-S is weakest after Ag-doped.

Copyright

© 2016, 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  - Ailing Wu
AU  - Yang Qiao
AU  - Fengzheng Lv
PY  - 2016/01
DA  - 2016/01
TI  - Study on the Electronic Structures of ZnS and Ag-doped ZnS from Density Functional Theory
BT  - Proceedings of the 2015 4th International Conference on Sensors, Measurement and Intelligent Materials
PB  - Atlantis Press
SP  - 920
EP  - 924
SN  - 2352-538X
UR  - https://doi.org/10.2991/icsmim-15.2016.169
DO  - 10.2991/icsmim-15.2016.169
ID  - Wu2016/01
ER  -