用GGA+U的方法研究了本征β-Ga2O3和Ti掺杂β-Ga2O3的电子结构和光学性能.晶格常数的计算值与实验值差别小于1％,本征β-Ga2O3的带隙计算值4.915eV,与实验值4.9eV一致.Ti替位Ga(1)位置和Ti替位Ga(2)位置的β-Ga2O3的价带最大值和导带最小值间隙分别为4.992eV和4.955eV,Ti掺杂引入的杂质带起到中间带作用,可以使电子从杂质带跃迁到导带和价带跃迁到杂质带.Ti掺杂β-Ga2O3中间带的存在使其成为潜在的宽光谱吸收太阳能电池材料.
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