Buckeridge, J;
Veal, TD;
Catlow, CRA;
Scanlon, DO;
(2019)
Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb.
Physical Review B
, 100
(3)
, Article 035207. 10.1103/PhysRevB.100.035207.
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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.
Type: | Article |
---|---|
Title: | Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1103/PhysRevB.100.035207 |
Publisher version: | https://doi.org/10.1103/PhysRevB.100.035207 |
Language: | English |
Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
URI: | https://discovery.ucl.ac.uk/id/eprint/10079315 |
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