eDoping: A high-throughput software package for evaluating point defect doping limits in semiconductor and insulator materials

Doping significantly influences the physical properties of semiconductor and insulator materials, playing a pivotal role in their technological applications. These effects are particularly pronounced in devices like thermoelectrics, photovoltaics, and solar cells. First-principles calculations, based on density functional theory, have emerged as a powerful method for investigating point defects in solid materials. Here, we introduce eDoping, a Python software package designed to serve as a robust toolkit for setting up initial calculations and conducting post-processing analysis to derive defect effects in semiconductors using widely adopted density functional theory. eDoping offers a user-friendly command-line interface for point defect studies, encompassing aspects like chemical stability domains, defect charge transition levels, formation energies, self-consistent Fermi energy, frozen Fermi energy, and defect carrier concentrations. It enables the exploration of key material properties at the atomic level, addressing questions related to material dopability. Moreover, it serves as a valuable framework for automating high-throughput defect calculations, contributing to our understanding of the thermodynamic properties of point defects in semiconductors from a theoretical perspective.