Open AccessFirst-principle study on the electronic structure and p-type conductivity of ZnO
Author(s) -
Zhang Jin-Kui,
Shenghua Deng,
Hui Jin,
Yuelin Liu
Publication year - 2007
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.56.5371
Subject(s) - materials science , conductivity , density of states , doping , dopant , ab initio , condensed matter physics , electronic structure , density functional theory , plane wave , electrical resistivity and conductivity , computational chemistry , optoelectronics , chemistry , optics , physics , quantum mechanics
We have investigated the electronic structure of p-type ZnO by adopting the ab-initio study of plane wave ultra-soft pseudo potential technique based on the density function theory (DFT). The cell parameters, total density of states (TDOS) and partial density of states (PDOS) of N atoms were obtained after optimizing the structure of ZnO. It was shown that the volume of the primitive cell decreases with increasing content of the dopant. The p-type conductivity was realized easily by codoping with N and Al in the ratio of 2∶1, compared with doping with N alone. As the doping proportion increases, the carrier concentration was increased and the mobility was enhanced, which leads to the improvement of the conductivity.