Regensburg 2025 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 1: Perovskite and Photovoltaics I (joint session HL/KFM)
HL 1.11: Talk
Monday, March 17, 2025, 12:15–12:30, H13
Comprehensive High-Throughput DFT Study of Intrinsic Defects and Dopability in p-type Zn3P2 for Photovoltaic Applications — •Nico Kawashima1,2,3 and Silvana Botti1,3 — 1Ruhr-Universität, Bochum, Germany — 2Friedrich-Schiller-Universität, Jena, Germany — 3RC FEMS, Bochum, Germany
Zn3P2 has attracted significant interest as a thin-film absorber material for photovoltaic applications due to its intrinsic p -type conductivity and earth-abundant constituents. However, the nature of the dominant native defects – whether phosphorus interstitials (Pi) or zinc vacancies (VZn) – remains a subject of debate, with implications for the material’s electronic structure and dopability through mechanisms such as Fermi-level pinning and defect compensation.
We perform a high-throughput density functional theory (DFT) analysis to systematically investigate both intrinsic point defects and potential extrinsic dopants. By resolving the ground-state configurations and formation energies of key native defects, we provide a clearer understanding of their impact on the electronic landscape. This insight is then applied to evaluate a range of extrinsic dopants, predicting their incorporation and activation potentials in the presence of native defects.
Our study offers a comprehensive framework that links intrinsic defect behavior with extrinsic doping strategies, providing critical guidance for tuning the electrical properties of Zn3P2. The findings present experimentally actionable insights that can drive the optimization of Zn3P2 for next-generation photovoltaic devices.
Keywords: Earth-Abundant Materials; Intrinsic Defects; High-Throughput DFT; Dopability; Defect Engineering