Sn_(1-x)N_xO_2材料光电性质的研究  

Study on Optoelectronic Properties of Sn_(1-x)N_xO_2

作　　者：张国莲[1] 逯瑶[1] 冯现徉[1] 张昌文[1] 王培吉[1] 

机构地区：[1]济南大学物理学院,济南250022

出　　处：《人工晶体学报》2011年第6期1623-1627,共5页Journal of Synthetic Crystals

基　　金：国家自然科学基金(61172028);山东省自然科学基金(ZR2010EL017);济南大学博士基金(xbs1043)

摘　　要：基于密度泛函理论的第一性原理,采用广义梯度近似(GGA)下的线性缀加平面波(FP-LAPW)方法,应用WIEN2K软件计算了超晶胞结构Sn1-xNxO2材料的总态密度、能带结构和光学折射率及介电函数虚部。计算结果表明掺杂后费米能级向低能方向移动,随着掺杂量的增加,Sn1-xNxO2材料的价带和导带的分裂程度增强,禁带宽度逐渐减小,并且在1.35～2.50 eV的能量范围上形成了杂质带,其主要来源是N的2p态上的电子。分析Sn1-xNxO2材料的能带结构可知掺杂前后均是直接跃迁半导体,掺杂后其介电函数谱和折射率也与带隙相对应地发生红移,介电谱的跃迁峰与电子从价带到导带的跃迁有关,从理论上指出光学性质与电子结构之间的内在关系。Based on density functional theory of first principles, the states （DOS）, band structure and multi-optical properties of various supercells structure of Sn1-xNxO2 have been studied by generalized- gradient approximation （GGA） using WIEN2K. The results show that Fermi levels of all N-doped SnO2 systems shift to lower energy, the band gap get more and more narrow as the doping concentrationincreasing, and formed a localized state in the energy range of 1.35-2.50 eV, the main source is N 2p. By analyzing band structure of Sn1-xNxO2, N-doped SnO2 systems were direct transition semiconductor. The imaginary part of the dielectric function and refractive makes a red shift corresponding to the band gaps, the transition peaks of the dielectric function related to the transition and absorption of electrons between the valence band and conduction band, and pointed out the intrinsic relationship between optical properties and electronic structure in theory.

关 键 词：超晶胞SnO2 光电性质 第一性原理 

分 类 号：O472[理学—半导体物理]