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Electronic and optical properties of B(x)C(y)N(z) hybrid α-graphynes
Hybrid two-dimensional (2D) materials composed of carbon, boron, and nitrogen constitute a hot topic of research, as their flexible composition allows for tunable properties. However, while graphene-like hybrid lattices have been well characterized, systematic investigations are lacking for various...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
The Royal Society of Chemistry
2019
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9074177/ https://www.ncbi.nlm.nih.gov/pubmed/35530706 http://dx.doi.org/10.1039/c9ra02347j |
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author | Freitas, A. Machado, L. D. Bezerra, C. G. Tromer, R. M. Azevedo, S. |
author_facet | Freitas, A. Machado, L. D. Bezerra, C. G. Tromer, R. M. Azevedo, S. |
author_sort | Freitas, A. |
collection | PubMed |
description | Hybrid two-dimensional (2D) materials composed of carbon, boron, and nitrogen constitute a hot topic of research, as their flexible composition allows for tunable properties. However, while graphene-like hybrid lattices have been well characterized, systematic investigations are lacking for various 2D materials. Hence, in the present contribution, we employ first-principles calculations to investigate the structural, electronic and optical properties of what we call B(x)C(y)N(z) hybrid α-graphynes. We considered eleven structures with stoichiometry BC(2)N and varied atomic arrangements. We calculated the formation energy for each arrangement, and determined that it is low (high) when the number of boron-carbon and nitrogen-carbon bonds is low (high). We found that the formation energy of many our structures compared favorably with a previous literature proposal. Regarding the electronic properties, we found that the investigated structures are semiconducting, with band gaps ranging from 0.02 to 2.00 eV. Moreover, we determined that most of the B(x)C(y)N(z) hybrid α-graphynes proposed here strongly absorb infrared light, and so could potentially find applications in optoelectronic devices such as heat sensors and infrared filters. |
format | Online Article Text |
id | pubmed-9074177 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2019 |
publisher | The Royal Society of Chemistry |
record_format | MEDLINE/PubMed |
spelling | pubmed-90741772022-05-06 Electronic and optical properties of B(x)C(y)N(z) hybrid α-graphynes Freitas, A. Machado, L. D. Bezerra, C. G. Tromer, R. M. Azevedo, S. RSC Adv Chemistry Hybrid two-dimensional (2D) materials composed of carbon, boron, and nitrogen constitute a hot topic of research, as their flexible composition allows for tunable properties. However, while graphene-like hybrid lattices have been well characterized, systematic investigations are lacking for various 2D materials. Hence, in the present contribution, we employ first-principles calculations to investigate the structural, electronic and optical properties of what we call B(x)C(y)N(z) hybrid α-graphynes. We considered eleven structures with stoichiometry BC(2)N and varied atomic arrangements. We calculated the formation energy for each arrangement, and determined that it is low (high) when the number of boron-carbon and nitrogen-carbon bonds is low (high). We found that the formation energy of many our structures compared favorably with a previous literature proposal. Regarding the electronic properties, we found that the investigated structures are semiconducting, with band gaps ranging from 0.02 to 2.00 eV. Moreover, we determined that most of the B(x)C(y)N(z) hybrid α-graphynes proposed here strongly absorb infrared light, and so could potentially find applications in optoelectronic devices such as heat sensors and infrared filters. The Royal Society of Chemistry 2019-10-31 /pmc/articles/PMC9074177/ /pubmed/35530706 http://dx.doi.org/10.1039/c9ra02347j Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/ |
spellingShingle | Chemistry Freitas, A. Machado, L. D. Bezerra, C. G. Tromer, R. M. Azevedo, S. Electronic and optical properties of B(x)C(y)N(z) hybrid α-graphynes |
title | Electronic and optical properties of B(x)C(y)N(z) hybrid α-graphynes |
title_full | Electronic and optical properties of B(x)C(y)N(z) hybrid α-graphynes |
title_fullStr | Electronic and optical properties of B(x)C(y)N(z) hybrid α-graphynes |
title_full_unstemmed | Electronic and optical properties of B(x)C(y)N(z) hybrid α-graphynes |
title_short | Electronic and optical properties of B(x)C(y)N(z) hybrid α-graphynes |
title_sort | electronic and optical properties of b(x)c(y)n(z) hybrid α-graphynes |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9074177/ https://www.ncbi.nlm.nih.gov/pubmed/35530706 http://dx.doi.org/10.1039/c9ra02347j |
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