https://doi.org/10.1140/epjb/e2008-00186-9
First-principles investigation of electronic and optical properties in wurtzite Zn1-xMgxO
1
Department of Health Physics, Institute of Radiation Medicine, Chinese Academy of Medical Sciences and Peking Union Medical College, Tianjin, 300192, P.R. China
2
Department of Fundamental Subject, Tianjin Institute of Urban Construction, Tianjin, 300384, P.R. China
3
Department of Applied physics, school of science, Tianjin University, Tianjin, 300072, P.R. China
Corresponding author: a xiaodongzhang@yahoo.cn
Received:
14
August
2007
Revised:
30
January
2008
Published online:
16
May
2008
A first-principles study has been performed to evaluate the electronic and optical properties of wurtzite Zn1-xMgxO. Substitutional doping is considered with Mg concentrations of x = 0, 0.0625, 0.125, 0.1875 and 0.25, respectively. Mg incorporation can induce band gap widening due to the decrease of Zn 4s states. The imaginary part of the dielectric function shows that the optical transition from band edge emission decreases slightly with increasing Mg contents. The optical band gap also increases from 3.2 to 3.7 eV with increasing Mg contents from 0.0625 to 0.25. The calculated results suggest that relatively high Mg concentration is necessary for effective band gap engineering of wurtzite Zn1-xMgxO.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.20.Nr – Semiconductor compounds / 78.20.Ci – Optical constants
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008
