First-principles study on electronic structure and optical properties of N-doped P-type β-Ga2O3

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乐队结构,状态的密度,电子密度差别和内在的 -Ga2O3 和做 N 的 -Ga2O3 的光性质被计算用基于密度第一原则功能的理论。在做的 N 以后,乐队差距减少,浅领受人杂质层次在原子价乐队的顶上被介绍,吸收乐队边与内在的的相比是稍微转移红的。各向异性的光性质借助于复杂绝缘的功能被调查,它被 band-to-band 转变的选择规则解释。所有计算结果显示做 N 是一个很有希望的方法得到 P 类型 -Ga2O3。
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