Study on the Electronic Structures of ZnS and Ag-doped ZnS from Density Functional Theory
- 10.2991/icsmim-15.2016.169How to use a DOI?
- density functional theory, electronic structure, Ag-doped ZnS
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.
- © 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/).
Cite this article
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 -