Open AccessFirst-principles calculation of p-Zn1-xMgxO electronic structure by doping with Al and N
Author(s) -
Liu Qiang,
Xinlu Cheng,
Fan Yong-Heng,
Xiangdong Yang
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.2684
Subject(s) - electronic structure , plane wave , doping , materials science , density functional theory , electronic band structure , condensed matter physics , charge (physics) , band gap , physics , optoelectronics , optics , quantum mechanics
The first principles calculation of plane wave ultra-soft pseu-dopotential method based upon the denstiy functional theory and generalized gradient approximation have been adopted to investigate the energy band structure and electronic density of states and Mulilken charge population of Al and N codoped Zn1-xMgxO. The calculation indicates that the Al and N codoped Zn1-xMgxO has the trend of forming p-type Zn1-xMgxO.