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采用密度泛函理论的平面波超软赝势计算方法,对不同W掺杂浓度下β-Ga2O3的导电性能进行研究.计算了β-Ga2(1-x)W2x O3(x=0,0.0625,0.125)的优化参数、总态密度和能带结构.结果表明,W掺入β-Ga2O3使Ga2(1-x)W2x O3材料的体积增大,总能量升高,稳定性降低.当W的掺杂量较小时,其电子迁移率较大,导电性能也很强.当增加W的掺杂量,Ga2(1-x)W2x O3材料的平均电子有效质量就略有增大,能隙变得越窄,这与实验的变化趋势相一致.
The conductivity of β-Ga2O3 at different W doping concentrations was studied by using the plane wave ultra-soft pseudopotential method of density functional theory (DFT). The effects of β-Ga2 (1-x) W2x O3 (x = 0,0.0625,0.125 ), The total state density and the energy band structure of the Ga2 (1-x) W2xO3 were investigated.The results show that the volume of Ga2 (1-x) W2xO3 increases with the addition of β-Ga2O3 and the total energy increases and the stability decreases. When the miscellaneous amount is small, the electron mobility is larger and the conductivity is also stronger.When the doping amount of W is increased, the average electron effective mass of Ga2 (1-x) W2xO3 material slightly increases, and the energy gap becomes The narrower this is consistent with the experimental trend of change.