Electronic band structure and optical properties of boron arsenide

J. Buckeridge; D. O. Scanlon

doi:10.1103/PhysRevMaterials.3.051601

Electronic band structure and optical properties of boron arsenide

J. Buckeridge^*, D. O. Scanlon

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Article number	051601
Journal	Physical Review Materials
Volume	3
Issue number	5
DOIs	https://doi.org/10.1103/PhysRevMaterials.3.051601
Publication status	Published - 8 May 2019

Bibliographical note

Funding Information:
Acknowledgments. The authors acknowledge the use of the UCL Legion and Grace High Performance Computing Facilities (Legion@UCL and Grace@UCL) and associated support services, and the ARCHER supercomputer through membership of the U.K.'s HPC Materials Chemistry Consortium, which is funded by EPSRC Grant No. EP/L000202, in the completion of this work. D.O.S. acknowledges membership of the Materials Design Network. We would like to thank A. J. Jackson, B. A. D. Williamson, and C. N. Savory for useful discussions.

Funding Information:
The authors acknowledge the use of the UCL Legion and Grace High Performance Computing Facilities (Legion@UCL and Grace@UCL) and associated support services, and the ARCHER supercomputer through membership of the U.K.'s HPC Materials Chemistry Consortium, which is funded by EPSRC Grant No. EP/L000202, in the completion of this work. D.O.S. acknowledges membership of the Materials Design Network.

Publisher Copyright:
© 2019 American Physical Society.

ASJC Scopus subject areas

General Materials Science
Physics and Astronomy (miscellaneous)

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10.1103/PhysRevMaterials.3.051601

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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.",

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note = "Funding Information: Acknowledgments. The authors acknowledge the use of the UCL Legion and Grace High Performance Computing Facilities (Legion@UCL and Grace@UCL) and associated support services, and the ARCHER supercomputer through membership of the U.K.'s HPC Materials Chemistry Consortium, which is funded by EPSRC Grant No. EP/L000202, in the completion of this work. D.O.S. acknowledges membership of the Materials Design Network. We would like to thank A. J. Jackson, B. A. D. Williamson, and C. N. Savory for useful discussions. Funding Information: The authors acknowledge the use of the UCL Legion and Grace High Performance Computing Facilities (Legion@UCL and Grace@UCL) and associated support services, and the ARCHER supercomputer through membership of the U.K.'s HPC Materials Chemistry Consortium, which is funded by EPSRC Grant No. EP/L000202, in the completion of this work. D.O.S. acknowledges membership of the Materials Design Network. Publisher Copyright: {\textcopyright} 2019 American Physical Society.",

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Electronic band structure and optical properties of boron arsenide

Abstract

Bibliographical note

ASJC Scopus subject areas

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