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.Ga1.25In0.625 Sn0.125O3半导体材料比Ga1.375In0.5 Sn0.125O3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.Ga1.375In0.5Sn0.125O3半导体的光学带隙大于Ga1.25In0.625Sn0.125O3半导体的光学带隙.Ga1.25In0.525Sn0.125O3具有小的电子有效质量,Ga1.375In0.5Sn0.125O3具有多的相对电子数.
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