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Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder
Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and sta...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10262970/ https://www.ncbi.nlm.nih.gov/pubmed/37323444 http://dx.doi.org/10.1039/d3ra00898c |
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author | Craco, L. Carara, S. S. da Silva Barboza, E. Milošević, M. V. Pereira, T. A. S. |
author_facet | Craco, L. Carara, S. S. da Silva Barboza, E. Milošević, M. V. Pereira, T. A. S. |
author_sort | Craco, L. |
collection | PubMed |
description | Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and static diagonal disorder both reduce the semiconducting one-particle band gap of BAs, and a V-shaped p-band electronic state emerges – enabling advanced valleytronics based on strained and disordered semiconducting bulk crystals. At biaxial tensile strains close to 15% the valence band lineshape relevant for optoelectronics is shown to coincide with one reported for GaAs at low energies. The role played by static disorder on the As sites is to promote p-type conductivity in the unstrained BAs bulk crystal, consistent with experimental observations. These findings illuminate the intricate and interdependent changes in crystal structure and lattice disorder on the electronic degrees of freedom of semiconductors and semimetals. |
format | Online Article Text |
id | pubmed-10262970 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-102629702023-06-15 Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder Craco, L. Carara, S. S. da Silva Barboza, E. Milošević, M. V. Pereira, T. A. S. RSC Adv Chemistry Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT + CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron arsenide (BAs). It is demonstrated that tensile strain and static diagonal disorder both reduce the semiconducting one-particle band gap of BAs, and a V-shaped p-band electronic state emerges – enabling advanced valleytronics based on strained and disordered semiconducting bulk crystals. At biaxial tensile strains close to 15% the valence band lineshape relevant for optoelectronics is shown to coincide with one reported for GaAs at low energies. The role played by static disorder on the As sites is to promote p-type conductivity in the unstrained BAs bulk crystal, consistent with experimental observations. These findings illuminate the intricate and interdependent changes in crystal structure and lattice disorder on the electronic degrees of freedom of semiconductors and semimetals. The Royal Society of Chemistry 2023-06-13 /pmc/articles/PMC10262970/ /pubmed/37323444 http://dx.doi.org/10.1039/d3ra00898c Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Craco, L. Carara, S. S. da Silva Barboza, E. Milošević, M. V. Pereira, T. A. S. Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder |
title | Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder |
title_full | Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder |
title_fullStr | Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder |
title_full_unstemmed | Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder |
title_short | Electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder |
title_sort | electronic and valleytronic properties of crystalline boron-arsenide tuned by strain and disorder |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10262970/ https://www.ncbi.nlm.nih.gov/pubmed/37323444 http://dx.doi.org/10.1039/d3ra00898c |
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