论文标题
单斜$β-（al_xga_ {1-x}）的有效电子结构_ 2O_3 $合金半导体
Effective Electronic Structure of Monoclinic $β-(Al_xGa_{1-x})_2O_3$ alloy semiconductor
论文作者
论文摘要
在本文中，电子带结构$β-（al_xga_ {1-x}）_ 2O_3 $合金系统以$β-ga_2o_3 $作为散装晶体计算。实施频带展开的技术以获得有效的带状结构\ textIt {（ebs）}的铝馏分，相对于凝固原子在12.5 \％和62.5％之间变化。 160 Atom Supercell用于对无序系统进行建模，该系统是使用特殊的Quasirandom结构技术生成的，该技术模仿了真正随机合金的位置相关性，并减少了由于合金占用位点的广泛枚举而产生的配置空间。然后，评估该疾病的影响对电子有效质量和带隙进行评估，该质量和带隙在广义梯度近似\ textit {（gga）}中计算出来。无序系统的EBS可以深入了解转化对称性对谱带拓扑的影响，该拓扑表现为带的宽度，可用于评估疾病诱导的散射率和电子寿命。这种频带展开的技术可以进一步扩展到合金声子分散，随后还可以从频段宽片中评估声子寿命。
In this article, the electronic band structure $β-(Al_xGa_{1-x})_2O_3$ alloy system is calculated with $β-Ga_2O_3$ as the bulk crystal. The technique of band unfolding is implemented to obtain the effective bandstructure \textit{(EBS)} for aluminium fractions varying between 12.5\% and 62.5\% with respect to the gallium atoms. A 160 atom supercell is used to model the disordered system that is generated using the technique of special quasirandom structures which mimics the site correlation of a truly random alloy and reduces the configurational space that arises due to the vast enumeration of alloy occupation sites. The impact of the disorder is then evaluated on the electron effective mass and bandgap which is calculated under the generalized gradient approximation \textit{(GGA)}. The EBS of disordered systems gives an insight into the effect of the loss of translational symmetry on the band topology which manifests as band broadening and can be used to evaluate disorder induced scattering rates and electron lifetimes. This technique of band unfolding can be further extended to alloy phonon dispersion and subsequently phonon lifetimes can also be evaluated from the band broadening.
