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

Journal article

Buckeridge, J., Veal, T.D., Catlow, C.R.A. 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, p. 035207. https://doi.org/10.1103/PhysRevB.100.035207
AuthorsBuckeridge, J., Veal, T.D., Catlow, C.R.A. and Scanlon, D.O.
Abstract

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

Year2019
JournalPhysical Review B
Journal citation100, p. 035207
PublisherAmerican Physical Society
Digital Object Identifier (DOI)https://doi.org/10.1103/PhysRevB.100.035207
Web address (URL)https://journals.aps.org/prb/abstract/10.1103/PhysRevB.100.035207
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Print25 Jul 2019
Publication process dates
Accepted24 May 2019
Deposited22 Oct 2019
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Buckeridge et al. Reply:
Buckeridge, J., Catlow, C. R. A., Scanlon, D. O., Keal, T. W., Sherwood, P., Miskufova, M., Walsh, A., Woodley, S. M. and Sokol, A. A. (2015). Buckeridge et al. Reply: Physical Review Letters. 115 (2), p. 029702. https://doi.org/10.1103/PhysRevLett.115.029702
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