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Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb

Buckeridge, J., Veal, T.D., Catlow, C. R. A. ORCID: and Scanlon, D. O. 2019. Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb. Physical Review B 100 (3) 10.1103/PhysRevB.100.035207

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The presence of defects in the narrow gap semiconductors GaSb and InSb affects their dopability and hence applicability for a range of optoelectronic applications. Here, we report hybrid density functional theory (DFT)-based calculations of the properties of intrinsic point defects in the two systems, including spin-orbit coupling effects, which influence strongly their band structures. With the hybrid DFT approach adopted, we obtain excellent agreement between our calculated band dispersions and structural, elastic, and vibrational properties and available measurements. We compute point defect formation energies in both systems, finding that antisite disorder tends to dominate, apart from in GaSb under certain conditions, where cation vacancies can form in significant concentrations. Calculated self-consistent Fermi energies and equilibrium carrier and defect concentrations confirm the intrinsic n- and p-type behavior of both materials under anion-rich and anion-poor conditions. Moreover, by computing the compensating defect concentrations due to the presence of ionized donors and acceptors, we explain the observed dopability of GaSb and InSb.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Cardiff Catalysis Institute (CCI)
Publisher: American Physical Society
ISSN: 2469-9950
Date of First Compliant Deposit: 5 November 2019
Date of Acceptance: 25 July 2019
Last Modified: 26 Oct 2022 08:05

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