论文标题
$α-ga_ {2} o_ {3} $中的低场电子移动性：Ab-Initio方法
Low field electron mobility in $α-Ga_{2}O_{3}$: An ab-initio approach
论文作者
论文摘要
$ ga_ {2} o_ {3} $的$α$相位是具有潜在电力电子应用的超宽带半导体。在这项工作中，我们从第一原理中计算出$α-ga_ {2} o_ {3} $的低场电子移动性。 10个原子单元电池贡献了30个声子模式，并且要考虑到运输计算的每个模式的效果。声子分散和拉曼光谱是根据密度函数扰动理论形式主义计算的，并与实验进行了比较。 IR强度是根据Brillouin区域$γ$点的偶极矩计算得出的。使用Wannier插值技术获得了密集的相互空间网格上的电子相互作用元件（EPI）。材料的极性性质是通过独立插值非极性和极性EPI元素来解释的，因为Wannier函数的局部性质不适合插值远程极性相互作用元素。对于极性相互作用，请考虑完整的声子分散体。然后计算电子迁移率，包括极性，非极性和电离杂质散射。
The $α$ phase of $Ga_{2}O_{3}$ is an ultra-wideband semiconductor with potential power electronics applications. In this work, we calculate the low field electron mobility in $α-Ga_{2}O_{3}$ from first principles. The 10 atom unit cell contributes to 30 phonon modes and the effect of each mode is taken into account for the transport calculation. The phonon dispersion and the Raman spectrum are calculated under the density functional perturbation theory formalism and compared with experiments. The IR strength is calculated from the dipole moment at the $Γ$ point of the Brillouin zone. The electron-phonon interaction elements (EPI) on a dense reciprocal space grid is obtained using the Wannier interpolation technique. The polar nature of the material is accounted for by interpolating the non-polar and polar EPI elements independently as the localized nature of the Wannier functions are not suitable for interpolating the long-range polar interaction elements. For polar interaction the full phonon dispersion is taken into account. The electron mobility is then calculated including the polar, non-polar and ionized impurity scattering.
