%0 Journal Article
%T First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N<br>过渡金属与氮共掺杂ZnO电子结构和光学性质的第一性原理研究
%A Duan Man-Yi
%A Xu Ming
%A Zhou Hai-Ping
%A Shen Yi-Bin
%A Chen Qing-Yun
%A Ding Ying-Chun
%A Zhu Wen-Jun
%A <br>段满益
%A 徐明
%A 周海平
%A 沈益斌
%A 陈青云
%A 丁迎春
%A 祝文军
%J 物理学报
%D 2007
%I 
%X The band structure, density of states, electron density difference and optical properties of ZnO co-doped with transition metal (Mn, Fe, Co, or Cu) and N have been investigated by using density functional theory based on first-principles ultrasoft pseudopotential method. The optical properties of co-doped ZnO are similar to those of ZnO doped only with transition metal (Mn, Fe, Co and Cu), but rather different from those of pure ZnO. Moreover, our calculation indicates that co-doping of transition metal (Mn, Fe, Co, and Cu) and N is in more favor of the formation of p-type ZnO.
%K ZnO<br>第一性原理
%K 电子结构
%K 光学性质
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=06E076A48737AD1D&yid=A732AF04DDA03BB3&vid=014B591DF029732F&iid=9CF7A0430CBB2DFD&sid=2F4A3B65E1A4FA90&eid=5F96244A1923F44E&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=19