人工晶体学报2013，Vol.42Issue(7)：1429-1434,1439,7.
Fe,Mn共掺SnO2超晶格电子结构和光学性质研究
Study on Electronic Structure and Optical Properties of Fe and Mn Codoped SnO2 Superlattice
摘要
Abstract
Using first-principles full potential linearized augmented plane wave method (FP-LAPW),the total density of states (DOS),energy structure and optical properties of Mn-doped and Mn and Fe codoped in SnO2 superlattices by Wien2k were presented.The results showed that due to the one-layer Mn doping,SnO2 superlattices shows half-metallic,which is contributed by Mn-3d and O-2p.But for two-layer Mn doping,it is contributed by O-2p only.As the concentration increasing,the sharp peaks are found in the low energy area.The optical absorption edges decreased as the doping concentrations increasing,and the light-admitting quality of system is enhanced.The DOS moves to low-energy area.Due to the strong coupling between Mn and Fe,the system shows half-metallic character and spinpolarized nearby the Fermi level.Absorption,refraction and energy loss spectrum have the same changing trend.Compared to the system of Mn-doped SnO2,the Mn-Fe-codoped SnO2 systems move to lower energy area.关键词
SnO2超晶格/态密度/电子结构/光学性质/第一性原理Key words
SnO2 superlattice/ density of state/ electronic structure/ optical property/ first principle分类
数理科学引用本文复制引用
王喆,逯瑶,王培吉..Fe,Mn共掺SnO2超晶格电子结构和光学性质研究[J].人工晶体学报,2013,42(7):1429-1434,1439,7.基金项目
国家自然科学基金(61172028) （61172028）
山东省自然科学基金(ZR2010EL017) （ZR2010EL017）
