论文标题
有效计算载体散射率的第一原理
Efficient calculation of carrier scattering rates from first principles
论文作者
论文摘要
材料的电子运输行为决定了它们对技术应用的适用性。我们开发了一种有效的方法，用于计算第一原理输入的固态半导体和绝缘体的载体散射率。目前的方法扩展了现有的极性和非极性电子偶联，电离杂质以及针对各向同性带结构配制的压电散射机制，以支持高度各向异性材料。我们通过计算16个半导体的电子传输特性来测试形式主义，并将结果与实验测量进行比较。目前的工作适用于高通量计算工作流程，并可以准确筛选载体迁移率，生命值和热电功率。
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles inputs. The present method extends existing polar and non-polar electron-phonon coupling, ionized impurity, and piezoelectric scattering mechanisms formulated for isotropic band structures to support highly anisotropic materials. We test the formalism by calculating the electronic transport properties of 16 semiconductors and comparing the results against experimental measurements. The present work is amenable for use in high-throughput computational workflows and enables accurate screening of carrier mobilities, lifetimes, and thermoelectric power.
