DASP: Defect and Dopant ab-initio Simulation Package (2201.02079v1)

Abstract: In order to perform automated calculations of defect and dopant properties in semiconductors and insulators, we developed a software package, Defect and Dopant ab-initio Simulation Package (DASP), which is composed of four modules for calculating: (i) elemental chemical potentials, (ii) defect (dopant) formation energies and transition energy levels, (iii) defect and carrier densities and (iv) carrier dynamics properties of high-density defects. DASP uses the materials genome database for quick determination of competing secondary phases and calculation of the energy above convex hull when calculating the elemental chemical potential that stabilizes compound semiconductors, so it can perform high-throughput prediction of thermodynamic stability of multinary compounds. DASP calls the ab-initio softwares to perform the total energy, structural relaxation and electronic structure calculations of the defect supercells with different structure configurations and charge states, based on which the defect formation energies and transition energy levels are calculated and the corrections for electrostatic potential alignment and image charge interaction can be included. Then DASP can calculate the equilibrium densities of defects and electron and hole carriers as well as the Fermi level in semiconductors under different chemical potential conditions and different growth/working temperature. For high-density defects, DASP can calculate the carrier dynamics properties such as the photoluminescence (PL) spectrum, defect-related radiative and non-radiative carrier capture cross sections, and recombination lifetime of non-equilibrium carriers.