Sn掺杂Ga_(1.375)In_(0.625)O_3透明导电氧化物的第一性原理计算  

Sn-doped Ga_(1.375)In_(0.625)O_3 Transparent Conductive Oxides from First-principles Calculations

作　　者：赵银女[1] 

机构地区：[1]鲁东大学教务处,山东烟台264025

出　　处：《材料科学与工程学报》2015年第1期46-50,共5页Journal of Materials Science and Engineering

基　　金：国家自然科学基金资助项目(10974077);山东省研究生教育创新计划资助项目(SDYY13093)

摘　　要：用第一性原理计算了Sn替位Ga1.375In0.625O3化合物的Ga原子(Ga1.25In0.625Sn0.125O3)和Sn替位Ga1.375In0.625O3化合物的In原子(Ga1.375In0.5Sn0.125O3)的结构、电子能带和态密度。Ga1.25In0.625Sn0.125O3半导体材料比Ga1.375In0.5Sn0.125O3材料具有大的晶胞体积和强的Sn-O离子键。在Sn掺杂Ga1.375In0.625O3半导体中,Sn原子优先取代In原子。Sn掺杂Ga1.375In0.625O3半导体显示n型导电性,杂质能带主要由Sn 5s态组成。Ga1.375In0.5Sn0.125 O3半导体的光学带隙大于Ga1.25In0.625Sn0.125O3半导体的光学带隙。Ga1.25In0.625 Sn0.125 O3具有小的电子有效质量,Ga1.375In0.5Sn0.125O3具有多的相对电子数。Structural properties,band structures and densities of states of Sn-doped Ga1.375In0.625O3 with Sn atom substituting for Ga atom or Sn atom substituting for In atom were calculated by using the firstprinciples method.The substitution of Sn atom for Ga atom in Ga1.375In0.625O3（Ga1.25In0.625Sn0.125O3）has larger cell volume and stronger Sn-O ionic bonds than that of the substitutional doping of Sn atom for In atom in Ga1.375In0.625O3（Ga1.375In0.5Sn0.125O3）.The Sn atom is preferentially substituted for the In atom in Sn-doped Ga1.375In0.625O3.Sn-doped Ga1.375In0.625O3 exhibits n-type semiconductor conductivity,and the impurity bands are mainly provided by the Sn 5sstates.The optical band gap of Ga1.375In0.5Sn0.125O3 is larger than that of Ga1.25In0.625Sn0.125O3.Ga1.25In0.625Sn0.125O3 has a smaller electron effective mass and Ga1.375In0.5Sn0.125O3 has a larger relative electron number.

关 键 词：Sn掺杂Ga1.375In0.625O3 电子结构 第一性原理 掺杂位置 

分 类 号：TN304.2[电子电信—物理电子学] O471.5[理学—半导体物理]