Ga1.5In0.5O3是一种潜在的紫外透明导电材料.用第一性原理计算了含氧空位的Ga1.5In05O3的结构参数、生成焓、能带结构、态密度、光吸收和光反射.氧空位的位置影响Ga1.5In0.5O3化合物的晶格常数和生成焓,含氧空位的Ga1.5In0.5O3是间接带隙半导体,其带隙宽度较本征Ga1.5In0.5O3带隙值变宽.氧空位VO(1)、VO(2)和VO(3)在Ga1.5In0.5O3中分别引入0.237eV、0.239eV和1.384eV的施主杂质能级,在吸收光谱中出现杂质吸收现象.氧空位降低Ga1.5In0.5O3吸收主峰和反射主峰的强度,在近红外区含VO(1)和VO(2)的Ga1.5In0.5O3的吸收系数和反射率较大,含VO(3)的Ga1.5In0.5O3的吸收系数和反射率较小.
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