  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.
