%0 Journal Article
%T Study of material properties of Fe, S Co-doped SnO2 by first principles<br>Fe, S共掺杂SnO2材料第一性原理分析
%A Lu Yao
%A Wang Pei-Ji
%A Zhang Chang-Wen
%A Feng Xian-Yang
%A Jiang Lei
%A Zhang Guo-Lian
%A <br>逯瑶
%A 王培吉
%A 张昌文
%A 冯现徉
%A 蒋雷
%A 张国莲
%J 物理学报
%D 2012
%I 
%X Tin oxide has become one of hot points in transparent conductive materials due to its excellent electrical and optical properties. Based on the full-potential linearized augmented plane wave method (FP-LAPW), we investigate the electronic structure and the optical properties of the material Fe-S co-doped SnO2. The results show that the two co-doped compounds are all direct transition semiconductors with half-metallic properties. Fe-S co-doping can narrow the band gap, and the density of states (DOS) shifts toward the low energy with the increase of S concentration. The charge density of co-doped system is redistributed, and the degree of Fe polarization and the capacity of bonding are enhancd with the increase of S. What is more, the peaks of imaginary part of dielectric function and optical absorption are red shifted, and the absorption edge decreases with the increase of S concentration.
%K electronic structure
%K density of states (DOS)
%K band structure
%K optical properties<br>电子结构
%K 态密度
%K 能带结构
%K 光学性质
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=4C92C33EB4B06FC5DE83879774B7EE3C&yid=99E9153A83D4CB11&vid=1D0FA33DA02ABACD&iid=0B39A22176CE99FB&sid=2E7AEC653F3B1566&eid=AC1578C6BB9EBDEF&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=26