Open AccessFirst-principles study on electronic structures of Al, N Co-doped ZnO nanotubes
Author(s) -
Ping Wang,
Lixin Guo,
Yang Yin-Tang,
Zhiyong Zhang
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.62.056105
Subject(s) - doping , materials science , acceptor , density functional theory , nanotube , band gap , semiconductor , atom (system on chip) , solubility , chemical physics , electronic structure , electronic band structure , nanotechnology , carbon nanotube , computational chemistry , condensed matter physics , chemistry , optoelectronics , physics , computer science , embedded system
By using first principles calculation based on density functional theory, band structures, densities of states and electron density differences for an ideal (6, 0) ZnO nanotube (ZnONT), Al doped, N doped and Al, N co-doped nanotubes are investigated. The calculated results reveal that the doped nitrogen atom results in the formation of acceptor level in the band gap of the ZnONT, which indicates that the doped nanotube has the characteristic of a p-type semiconductor. While the high locality of the acceptor level leads to a lower solubility for the doped nitrogen atoms, the acceptor level is broadened and shows delocalizing characteristics in nanotube with Al, N co-doped. This co-doping may be an efficient method of preparing p-type ZnONTs.