First Principles Calculations of Electronic Band Structure of Nb-Doped ZnO

DOI

10.2991/emeit.2012.108How to use a DOI?

Keywords

Nb-doped ZnO, first principles, electronic structure

Abstract

Based upon the density functional theory (DFT) in this paper, the first-principles approach is used to study the electronic band structure of Nb-doped wurtzite ZnO with different concentration. Three doped structures were considered: A Nb atom replaced by a Zn atom and two Nb atoms replaced by two Zn atoms in different positions. For the pure ZnO, the Fermi level is in the valence band maximum, but in the Nb-Doped ZnO supercell, Fermi level shifts to the conduction band and exhibits similar metallic properties.

Copyright

© 2012, 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/).

Download article (PDF)

TY  - CONF
AU  - Hongsheng Zhao
AU  - Nan Zhang
AU  - Dong Yang
PY  - 2012/09
DA  - 2012/09
TI  - First Principles Calculations of Electronic Band Structure of Nb-Doped ZnO
BT  - Proceedings of the 2nd International Conference on Electronic & Mechanical Engineering and Information Technology (EMEIT 2012)
PB  - Atlantis Press
SP  - 523
EP  - 526
SN  - 1951-6851
UR  - https://doi.org/10.2991/emeit.2012.108
DO  - 10.2991/emeit.2012.108
ID  - Zhao2012/09
ER  -