A computationally efficient first-principles approach to predict intrinsic semiconductor charge transport properties is proposed. By using a generalized Eliashberg function for short-range electron–phonon scattering and analytical expressions for long-range electron–phonon and electron–impurity scattering, fast and reliable prediction of carrier mobility and electronic thermoelectric properties is realized without empirical parameters. This method, which is christened “Energy-dependent Phonon- and Impurity-limited Carrier Scattering Time AppRoximation (EPIC STAR)” approach, is validated by comparing with experimental measurements and other theoretical approaches for several representative semiconductors, from which quantitative agreement for both polar and non-polar, isotropic and anisotropic materials is achieved. The efficiency and robustness of this approach facilitate automated and unsupervised predictions, allowing high-throughput screening and materials discovery of semiconductor materials for conducting, thermoelectric, and other electronic applications.

提出了一种计算有效的第一性原理来预测半导体固有的电荷传输特性。通过对短距离电子-声子散射使用广义的Eliashberg函数以及对远程电子-声子和电子-杂质散射的解析表达式，可以在没有经验参数的情况下实现对载流子迁移率和电子热电特性的快速可靠预测。该方法被命名为“依赖于能量的声子和杂质限制的载流子散射时间近似（EPIC STAR）”方法，通过与几种代表性半导体的实验测量值和其他理论方法进行比较进行了验证，从该方法可以得出两个极性的定量协议。从而实现了非极性，各向同性和各向异性材料。