Open AccessSimulation and calculation of conducting property of Zn1-xTMxO (TM=Al, Ga, In)
Author(s) -
Qingyu Hou,
Dong Hong-Ying,
Wei Ma,
Chunwang Zhao
Publication year - 2013
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.62.157102
Subject(s) - pseudopotential , materials science , doping , density functional theory , condensed matter physics , plane wave , conductivity , band gap , plane (geometry) , density of states , optoelectronics , geometry , physics , optics , quantum mechanics , mathematics
Based on the density functional theory (DFT), using first-principles plane-wave ultrasoft pseudopotential method, the models for the unit cell of pure ZnO and Zn1-xTMxO (TM=Al, Ga, In) supercells at the same doping concentration were constructed, and the geometry optimization, total density of states, band structures for all models were carried out. The calculation results show that, In-doped ZnO has the best conductivity at the same doping concentration of 3.125 at% of (Al, Ga, In) high doped in ZnO, the calculation results agree with the experimental results.