First Principles Methods for Electron-Defect Scattering

Electron-defect scattering (EDS) is ubiquitous in materials, and important to many applications. However, the conventional methods to calculate the EDS and the associated transport properties often rely on simplified models, which often require phenomenological parameters, limiting the accuracy and applicability. I will present our recent efforts in developing first principles methods and codes [1] to accurately calculate the EDS and the carrier transport, including point defect (neutral [2] and charged) scattering, surface scattering [3], and grain boundary scattering. I will use 2D semiconductors as examples to demonstrate how these methods would bring in new insights into the EDS and the transport mechanism.