Bulletin of the American Physical Society
APS March Meeting 2024
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session F05: Defects and Doping in III-Vs and their Alloys
8:00 AM–10:48 AM,
Tuesday, March 5, 2024
Room: L100E
Sponsoring
Units:
DMP DCOMP FIAP
Chair: Rachel Goldman, University of Michigan
Abstract: F05.00001 : doped: a python package for solid-state defect and dopant calculations
8:00 AM–8:12 AM
Presenter:
Seán R Kavanagh
(Imperial College London)
Authors:
Seán R Kavanagh
(Imperial College London)
Aron Walsh
(Imperial College London)
David O Scanlon
(University of Birmingham)
Here we report doped, our python package for the full generation, calculation setup, post-processing and analysis of defect supercell calculations.2–5 The generation and thermodynamic analysis (i.e. defect formation energy diagrams, chemical potentials & stability region, doping analysis etc.) are agnostic to the underlying first-principles software, while input file generation is supported for several of the most widely-used DFT codes, including VASP, FHI-aims, CP2k, Quantum Espresso and CASTEP. A defect charge state prediction algorithm is implemented, which is shown to significantly outperform previous oxidation-state approaches in terms of both efficiency and completeness. Moreover, doped is built to be compatible with other computational toolkits for advanced defect characterisation, including ShakeNBreak6 for defect structure-searching, py-sc-fermi7 for in-depth concentration and Fermi level analysis, and CarrierCapture.jl8/nonrad9 for non-radiative recombination calculations. Its object-oriented python framework make it readily-usable in high-throughput architectures such as atomate(2) or AiiDA, with examples included in the documentation.
We will discuss the key features of doped for computational defect workflows, exemplified with relevant systems (CdTe, t-Se, Y2Ti2O5S2). We anticipate that doped will serve as a highly useful tool for computational defect researchers, being an efficient platform for conducting reproducible calculations of solid-state defect properties.
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