Open AccessFirst-principles calculation of electronic structure of (Zn,Al)O and analysis of its conductivity
Author(s) -
刘建军
Publication year - 2011
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.60.037102
Subject(s) - pseudopotential , materials science , conductivity , plane wave , doping , electronic structure , condensed matter physics , electronic band structure , density functional theory , first principle , density of states , band gap , electron , computational chemistry , chemistry , physics , optoelectronics , optics , quantum mechanics
The electronic structures of ZnO and (Zn,Al)O are investigated by using the first-principles pseudopotential plane wave method in the generalized gradient approximation. The effects of Al doping on the bonding of ZnO and the interaction between electrons are analyzed from atomic population, bond population, energy band and electronic density of states based on the molecular orbital theory. Carrier concentration of (Zn,Al)O is calculated from the first-principles calculations, furthermore the change in ZnO conductivity is analyzed. The carrier concentration and the conductivity of ZnO are increased significantly by Al doped ZnO compared with the experimental results.