Proceedings of the 2015 4th International Conference on Sensors, Measurement and Intelligent Materials

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

Authors
Ailing Wu, Yang Qiao, Fengzheng Lv
Corresponding Author
Ailing Wu
Available Online January 2016.
DOI
https://doi.org/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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Volume Title
Proceedings of the 2015 4th International Conference on Sensors, Measurement and Intelligent Materials
Series
Advances in Computer Science Research
Publication Date
January 2016
ISBN
978-94-6252-157-5
ISSN
2352-538X
DOI
https://doi.org/10.2991/icsmim-15.2016.169How to use a DOI?
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/).

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  - https://doi.org/10.2991/icsmim-15.2016.169
ID  - Wu2016/01
ER  -