AlScO3 perovskite—An ~8 eV bandgap oxide predicted to exhibit low small hole polaron ionization energies and p-type conductivity at elevated temperatures

Lee, Cheng-Wei; Gorai, Prashun; Garrity, Emily; Zakutayev, Andriy; Stevanović, Vladan

doi:10.1063/5.0097204

AlScO₃ perovskite—An ~8 eV bandgap oxide predicted to exhibit low small hole polaron ionization energies and p-type conductivity at elevated temperatures

Journal Article · Thu Sep 08 00:00:00 EDT 2022 · Applied Physics Letters

DOI:https://doi.org/10.1063/5.0097204· OSTI ID:1897999

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Colorado School of Mines, Golden, CO (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)
National Renewable Energy Laboratory (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)

Here, we investigate electronic structure and dopability of an ultrawide bandgap (UWBG) AlScO₃ perovskite, a known high-pressure and long-lived metastable oxide. From first-principles electronic structure calculations, HSE06(+G₀W₀), we find this material to exhibit an indirect bandgap of around 8.0 eV. Defect calculations point to cation and oxygen vacancies as the dominant intrinsic point defects limiting extrinsic doping. While acceptor behaving Al and Sc vacancies prevent n-type doping, oxygen vacancies permit the Fermi energy to reach ~0.3 eV above the valence band maximum, rendering AlScO₃ p-type dopable. Furthermore, we find that both Mg and Zn could serve as extrinsic p-type dopants. Specifically, Mg is predicted to have achievable net acceptor concentrations of ~10¹⁷ cm^-3 with ionization energy of bound small hole polarons of ~0.49 eV and free ones below 0.1 eV. These values place AlScO₃ among the UWBG oxides with lowest bound small hole polaron ionization energies, which, as we find, is likely due to large ionic dielectric constant that correlates well with low hole polaron ionization energies across various UWBG oxides.

View Accepted Manuscript (DOE)

Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1897999

Alternate ID(s):: OSTI ID: 1886082

Report Number(s):: NREL/JA-5K00-83811; MainId:84584; UUID:52a13960-f951-42a0-96b8-52d9f1bfe4ad; MainAdminID:67774

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 10 Vol. 121; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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AlScO3 perovskite—An ~8 eV bandgap oxide predicted to exhibit low small hole polaron ionization energies and p-type conductivity at elevated temperatures

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AlScO₃ perovskite—An ~8 eV bandgap oxide predicted to exhibit low small hole polaron ionization energies and p-type conductivity at elevated temperatures