Electronic band structure and optical properties of boron arsenide
Journal article
Buckeridge, J. and Scanlon, D.O. (2019). Electronic band structure and optical properties of boron arsenide. Physical Review Materials. 3, p. 051601(R). https://doi.org/10.1103/PhysRevMaterials.3.051601
Authors | Buckeridge, J. and Scanlon, D.O. |
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Abstract | We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent GW approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We also calculate its electronic and optical properties using standard and hybrid density functional theory. We demonstrate that the inclusion of self-consistency and vertex corrections provides substantial improvement in the calculated band features, in particular, when comparing our results to previous calculations using the single-shot GW approach and various density functional theory (DFT) methods, from which a considerable scatter in the calculated indirect and direct band gaps has been observed. We find that BAs has an indirect gap of 1.674 eV and a direct gap of 3.990 eV, consistent with experiment and other comparable computational studies. Hybrid DFT reproduces the indirect gap well, but provides less accurate values for other band features, including spin-orbit splittings. Our computed Born effective charges and dielectric constants confirm the unusually covalent bonding characteristics of this III-V system. |
Year | 2019 |
Journal | Physical Review Materials |
Journal citation | 3, p. 051601(R) |
Publisher | American Physical Society |
Digital Object Identifier (DOI) | https://doi.org/10.1103/PhysRevMaterials.3.051601 |
Web address (URL) | https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.3.051601 |
Publication dates | |
08 May 2019 | |
Publication process dates | |
Accepted | 21 Feb 2019 |
Deposited | 22 Oct 2019 |
Accepted author manuscript | License File Access Level Open |
https://openresearch.lsbu.ac.uk/item/88498
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