DASP: Defect and Dopant ab-initio Simulation Package

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