Sn1-xNxO2材料的电子结构和光学性质

摘要

Adopting first principles and using WIEN2K software for the platform to present the states (DOS) ,band structure,die lectric function and the absorption coefficient of Sn1-xNxO2 ,we point out the intrinsic relationship between optical properties and elec tronic structure theoretically. The results show that the band gap of the impurity-doped system reduces by 0.59 eV,fermi levels shift to lower energy and go into the valence band,and the semiconductor materials change into half metal materials,and confirms the fact that N-doped SnO2 helps the formation of p-type SnO2 ;the systems are direct transition semiconductor, the imaginary part of the dielectric function and absorption coefficient make a red shift corresponding to the band gaps,and the optical absorption boundary gets wider,and increases the optical response,so Sn1-xNxO2 materials will be widely applied in infrared light-emitting device.%采用第一性原理,以WIEN2K软件为平台对Sn1-xNxO2超晶胞体系的态密度(DOS)、能带结构、介电函数和吸收系数进行模拟计算,从理论上指出光学特性与电子结构之间的内在联系.分析结果表明:掺入杂质后体系带隙减小了0.59eV,费米能级向低能方向移动进入价带,并且由半导体变为半金属材料,N的掺入有助于p型SnO2的实现;掺杂前后体系为直接跃迁半导体,其介电函数谱和吸收谱与带隙相对应均发生了红移,并且光学吸收边变宽,增大了光学响应,Sn1-xNxO2材料可广泛应用于红外发光器件.