Open AccessFirst-principles study of Li-N acceptor pair codoped p-type ZnO
Author(s) -
Dingsheng Yuan,
Dou Huang,
Hongzhi Luo,
Fanhou Wang
Publication year - 2010
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.59.6457
Subject(s) - wurtzite crystal structure , pseudopotential , materials science , density functional theory , acceptor , condensed matter physics , density of states , electronic structure , plane wave , electronic band structure , zinc , computational chemistry , physics , optics , chemistry , metallurgy
Based on the density functional theory,the structure of pure ZnO and N, Li, and Li-N codoped wurtzite ZnO has been investigated by using first-principle plane wave ultrasoft pseudopotential method. The band structure, total density of states, partial density of states, and the number of charge population of pure ZnO and N, Li, Li-N codoped wurtzite ZnO were studied. The calculated results show that Li-N codoped wurtzite ZnO is more in favor of the formation of p-type ZnO.