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DASP: Defect and Dopant ab-initio Simulation Package by Huang, Menglin; Zheng, Zhengneng; Dai, Zhenxing; Guo, Xinjing; Wang, Shanshan; Jiang, Lilai; Wei, Jinchen; Chen, Shiyou is a scholarly article available to read on EtoBox.

What is DASP: Defect and Dopant ab-initio Simulation Package about?

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 calcul

Author

Huang, Menglin; Zheng, Zhengneng; Dai, Zhenxing; Guo, Xinjing; Wang, Shanshan; Jiang, Lilai; Wei, Jinchen; Chen, Shiyou

Published

2022

Language

EN