W掺杂对β-Ga_2O_3导电性能影响的理论研究

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.

Theoretical study of the effect of W-doping on the conductivity of β-Ga2O3

The conductivity of W-doped β-Ga₂O₃ is investigated by using the ultra-soft pseudopotential (USP) approach of the plane-wave based upon density functional theory. The optimized structural parameters, total electron density of states, and energy band structures of β-Ga_2(1-x)W_2xO₃ (x=0, 0.0625, 0.125) are calculated. It is found that the volumes are slightly increased and the total energies are going up in the Ga_2(1-x)W_2xO₃ system with increasing W-doping concentration, which causes the system instability. When the W concentration is smaller, the calculated conductivity and electronic mobility are higher, but when the W concentration is increased, the average electron effective mass becomes bigger and the energy gap becomes narrower. The results are consistent with experimental data.
Keywords： 2O₃')" href="#">beta-Ga₂O₃ conductivity W-doping density functional theroy