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Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study
Two-dimensional hexagonal boron nitride (hBN) is an insulator with polar covalent B-N bonds. Monolayer and bilayer pentagonal BN emerge as an optoelectronic material, which can be used in photo-based devices such as photodetectors and photocatalysis. Herein, we implement spin polarized electron dens...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7153586/ https://www.ncbi.nlm.nih.gov/pubmed/32121427 http://dx.doi.org/10.3390/nano10030440 |
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author | Amiri, Mehran Beheshtian, Javad Shayeganfar, Farzaneh Faghihnasiri, Mahdi Shahsavari, Rouzbeh Ramazani, Ali |
author_facet | Amiri, Mehran Beheshtian, Javad Shayeganfar, Farzaneh Faghihnasiri, Mahdi Shahsavari, Rouzbeh Ramazani, Ali |
author_sort | Amiri, Mehran |
collection | PubMed |
description | Two-dimensional hexagonal boron nitride (hBN) is an insulator with polar covalent B-N bonds. Monolayer and bilayer pentagonal BN emerge as an optoelectronic material, which can be used in photo-based devices such as photodetectors and photocatalysis. Herein, we implement spin polarized electron density calculations to extract electronic/optical properties of mono- and bilayer pentagonal BN structures, labeled as [Formula: see text] , [Formula: see text] , and [Formula: see text]. Unlike the insulating hBN, the pentagonal BN exhibits metallic or semiconducting behavior, depending on the detailed pentagonal structures. The origin of the metallicity is attributed to the delocalized boron (B) 2p electrons, which has been verified by electron localized function and electronic band structure as well as density of states. Interestingly, all 3D networks of different bilayer pentagonal BN are dynamically stable unlike 2D structures, whose monolayer [Formula: see text] is unstable. These 3D materials retain their metallic and semiconductor nature. Our findings of the optical properties indicate that pentagonal BN has a visible absorption peak that is suitable for photovoltaic application. Metallic behavior of pentagonal BN has a particular potential for thin-film based devices and nanomaterial engineering. |
format | Online Article Text |
id | pubmed-7153586 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-71535862020-04-20 Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study Amiri, Mehran Beheshtian, Javad Shayeganfar, Farzaneh Faghihnasiri, Mahdi Shahsavari, Rouzbeh Ramazani, Ali Nanomaterials (Basel) Article Two-dimensional hexagonal boron nitride (hBN) is an insulator with polar covalent B-N bonds. Monolayer and bilayer pentagonal BN emerge as an optoelectronic material, which can be used in photo-based devices such as photodetectors and photocatalysis. Herein, we implement spin polarized electron density calculations to extract electronic/optical properties of mono- and bilayer pentagonal BN structures, labeled as [Formula: see text] , [Formula: see text] , and [Formula: see text]. Unlike the insulating hBN, the pentagonal BN exhibits metallic or semiconducting behavior, depending on the detailed pentagonal structures. The origin of the metallicity is attributed to the delocalized boron (B) 2p electrons, which has been verified by electron localized function and electronic band structure as well as density of states. Interestingly, all 3D networks of different bilayer pentagonal BN are dynamically stable unlike 2D structures, whose monolayer [Formula: see text] is unstable. These 3D materials retain their metallic and semiconductor nature. Our findings of the optical properties indicate that pentagonal BN has a visible absorption peak that is suitable for photovoltaic application. Metallic behavior of pentagonal BN has a particular potential for thin-film based devices and nanomaterial engineering. MDPI 2020-02-29 /pmc/articles/PMC7153586/ /pubmed/32121427 http://dx.doi.org/10.3390/nano10030440 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Amiri, Mehran Beheshtian, Javad Shayeganfar, Farzaneh Faghihnasiri, Mahdi Shahsavari, Rouzbeh Ramazani, Ali Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
title | Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
title_full | Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
title_fullStr | Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
title_full_unstemmed | Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
title_short | Electro-Optical Properties of Monolayer and Bilayer Pentagonal BN: First Principles Study |
title_sort | electro-optical properties of monolayer and bilayer pentagonal bn: first principles study |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7153586/ https://www.ncbi.nlm.nih.gov/pubmed/32121427 http://dx.doi.org/10.3390/nano10030440 |
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