物理学报2012，Vol.61Issue(17)：389-395,7.
第一性原理研究Te-N共掺p型ZnO
First-principles study of p-type ZnO by Te-N codoping
摘要
Abstract
The crystal structure, density of states and electronic structures of TeN doped ZnO are investigated from the first-principles pseudo-potential approach based on density functional theory. It is found that the incorporation of N into ZnO induces contraction of lattice, while Te incorporation will cause expansion of lattice. Thus, the co-doping of both Te and N is conducible to the incorporation of N with minimum lattice strain. Besides, Te atoms is positively charged because the electronegativity of Te is smaller than that of O. Consequently, Te atom is expected to act as an isoelectronic donor in ZnO. Moreover, the acceptor level of N doped ZnO is narrow and deep. While in the TeN doped ZnO system, N-impurity bandwidth at the top of valence band becomes larger, while tends to delocalize the hole. Meantime, the system obtains shallower acceptor levels and lighter mass of acceptors. The results suggest that the codoping of Te-N is an effective p-type doping method in ZnO.关键词
氧化锌/p型掺杂/第一性原理/电子结构Key words
ZnO/p-type doping/first-principles/electronic structure分类
数理科学引用本文复制引用
姚光锐,范广涵,郑树文,马佳洪,陈峻,章勇,李述体,宿世臣,张涛..第一性原理研究Te-N共掺p型ZnO[J].物理学报,2012,61(17):389-395,7.基金项目
国家自然科学基金（批准号：61176043）,广东省战略性新兴产业LED产业项目（批准号：2010A0810H02005,2011A081301003）和广东省教育部产学研项目（批准号：2010B09040H0192）资助的课题 （）
