Strain effects in wurtzite BN: elastic constants, internal strain and deformation potentials from hybrid functional density functional theory

Loading...
Thumbnail Image
Files
Physica Rapid Research.pdf(414.94 KB)
Accepted Version
Date
2022-03-18
Authors
Sheerin, Thomas P.
Schulz, Stefan
Journal Title
Journal ISSN
Volume Title
Publisher
John Wiley & Sons, Inc.
Published Version
Research Projects
Organizational Units
Journal Issue
Abstract
Boron-containing III-nitride heterostructures have recently attracted significant attention for improving the efficiency of visible and UV light emitters. However, the fundamental material properties of wurtzite BN are largely unexplored. Here, highly accurate first principles calculations are used to gain insight into internal strain, elastic constants and electronic band structure deformation potentials. These parameters are key ingredients for simulating, and thus predicting, electronic and optical properties of boron-containing III-nitride-based light emitters. The ab initio calculations show, for instance, that the quasi-cubic approximation for deformation potentials is a poor approximation for wurtzite BN.
Description
Keywords
Wurtzite boron nitride , Hybrid density functional theory , HSE functional , Deformation potentials , Elastic constants , Internal strain parameters
Citation
Sheerin, T. P. and Schulz, S. (2022) 'Strain effects in wurtzite BN: elastic constants, internal strain and deformation potentials from hybrid functional density functional theory', Physica Status Solidi - Rapid Research Letters. doi: 10.1002/pssr.202200021
Copyright
© 2022, John Wiley & Sons Inc. This is the accepted version of the following item: Sheerin, T. P. and Schulz, S. (2022) 'Strain effects in wurtzite BN: elastic constants, internal strain and deformation potentials from hybrid functional density functional theory', Physica Status Solidi - Rapid Research Letters, doi: 10.1002/pssr.202200021, which has been published in final form at: https://doi.org/10.1002/pssr.202200021. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.