Defect Chemistry and Doping of Ultrawide Band Gap (III)BO3 Compounds

Garrity, Emily M.; Egbo, Kingsley; Lee, Cheng-Wei; Zakutayev, Andriy; Stevanovic, Vladan

doi:10.1021/acs.chemmater.3c01754

Title: Defect Chemistry and Doping of Ultrawide Band Gap (III)BO₃ Compounds

Journal Article · 21 November 2023 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.3c01754 · OSTI ID:2281542

^[1]; Egbo, Kingsley ^[2]; Lee, Cheng-Wei ^[1];

^[2]; Stevanovic, Vladan ^[1]

Colorado School of Mines, Golden, CO (United States)
National Renewable Energy Laboratory (NREL), Golden, CO (United States). Materials Science Center

New wide band gap semiconductors are needed to increase the power, voltage, and switching frequency limits of power electronic devices. A recent computational search identified a family of ultrawide band gap (4.8-7.8 eV) group-III orthoborates as promising materials for power electronics, assuming n-type doping could be attained. In this report we test this assumption by investigating the defect chemistry and dopability of rhombohedral calcite-structured AlBO₃, GaBO₃, and InBO₃ using first-principles calculations. Of the three, we find InBO₃ to have the most potential for n-type doping without significant compensation by native acceptor defects. Furthermore, Zr is predicted to readily substitute for In and behave as a shallow donor with maximal net donor concentrations exceeding 1 x 10¹⁸ cm^-3 under growth conditions typical for this class of materials. We also demonstrate thin film growth of InBO3 and measure its absorption onset, which we find to be consistent with theory. Ultimately, our results confirm the promise of InBO₃ as an n-type ultrawide band gap semiconductor and point to alloying with GaBO₃ and AlBO₃ for further optimization of band gap and electron concentration for high-power applications.

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

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

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 2281542

Report Number(s):: NREL/JA--5K00-87457; MainId:88232; UUID:d2f6ef04-019f-4576-adaa-50833eb8e8d2; MainAdminId:71550

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 23 Vol. 35; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Defect Chemistry and Doping of Ultrawide Band Gap (III)BO3 Compounds

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Title: Defect Chemistry and Doping of Ultrawide Band Gap (III)BO₃ Compounds