Strain effects in wurtzite BN: elastic constants, internal strain and deformation potentials from hybrid functional density functional theory
| dc.contributor.author | Sheerin, Thomas P. | |
| dc.contributor.author | Schulz, Stefan | |
| dc.contributor.funder | Science Foundation Ireland | en |
| dc.contributor.funder | Sustainable Energy Authority of Ireland | en |
| dc.date.accessioned | 2022-03-23T10:30:10Z | |
| dc.date.available | 2022-03-23T10:30:10Z | |
| dc.date.issued | 2022-03-18 | |
| dc.date.updated | 2022-03-23T10:00:03Z | |
| dc.description.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. | en |
| dc.description.sponsorship | Science Foundation Ireland (17/CDA/4789; 12/RC/2276 P2) | en |
| dc.description.status | Peer reviewed | en |
| dc.description.version | Accepted Version | en |
| dc.format.mimetype | application/pdf | en |
| dc.identifier.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 | en |
| dc.identifier.doi | 10.1002/pssr.202200021 | en |
| dc.identifier.issn | 1862-6254 | |
| dc.identifier.journaltitle | Physica Status Solidi - Rapid Research Letters | en |
| dc.identifier.uri | https://hdl.handle.net/10468/12966 | |
| dc.language.iso | en | en |
| dc.publisher | John Wiley & Sons, Inc. | en |
| dc.rights | © 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. | en |
| dc.subject | Wurtzite boron nitride | en |
| dc.subject | Hybrid density functional theory | en |
| dc.subject | HSE functional | en |
| dc.subject | Deformation potentials | en |
| dc.subject | Elastic constants | en |
| dc.subject | Internal strain parameters | en |
| dc.title | Strain effects in wurtzite BN: elastic constants, internal strain and deformation potentials from hybrid functional density functional theory | en |
| dc.type | Article (peer-reviewed) | en |
