物理学报Issue(5)：308-314,7.DOI:10.7498/aps.62.056105
铝氮共掺杂氧化锌纳米管电子结构的第一性原理研究
First-principles study on electronic structures of Al, N Co-doped ZnO nanotubes∗
摘要
Abstract
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.关键词
氧化锌纳米管/电子结构/共掺杂/第一性原理计算Key words
ZnO nanotube/electronic structures/co-doping/first-principles study引用本文复制引用
王平,郭立新,杨银堂,张志勇..铝氮共掺杂氧化锌纳米管电子结构的第一性原理研究[J].物理学报,2013,(5):308-314,7.基金项目
国家自然科学基金(批准号:51276068)资助的课题.Project supported by the National Natural Science Foundation of China (Grant No.51276068) （批准号:51276068）
