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Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene
First-principles calculations were performed to investigate the effects of boron/nitrogen dopant on the geometry, electronic structure and magnetic properties of the penta-graphene system. It was found that the electronic band gap of penta-graphene could be tuned and varied between 1.88 and 2.12 eV...
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/PMC7221657/ https://www.ncbi.nlm.nih.gov/pubmed/32344620 http://dx.doi.org/10.3390/nano10040816 |
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author | Zhang, Chao Cao, Yu Dai, Xing Ding, Xian-Yong Chen, Leilei Li, Bing-Sheng Wang, Dong-Qi |
author_facet | Zhang, Chao Cao, Yu Dai, Xing Ding, Xian-Yong Chen, Leilei Li, Bing-Sheng Wang, Dong-Qi |
author_sort | Zhang, Chao |
collection | PubMed |
description | First-principles calculations were performed to investigate the effects of boron/nitrogen dopant on the geometry, electronic structure and magnetic properties of the penta-graphene system. It was found that the electronic band gap of penta-graphene could be tuned and varied between 1.88 and 2.12 eV depending on the type and location of the substitution. Moreover, the introduction of dopant could cause spin polarization and lead to the emergence of local magnetic moments. The main origin of the magnetic moment was analyzed and discussed by the examination of the spin-polarized charge density. Furthermore, the direction of charge transfer between the dopant and host atoms could be attributed to the competition between the charge polarization and the atomic electronegativity. Two charge-transfer mechanisms worked together to determine which atoms obtained electrons. These results provide the possibility of modifying penta-graphene by doping, making it suitable for future applications in the field of optoelectronic and magnetic devices. |
format | Online Article Text |
id | pubmed-7221657 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-72216572020-05-22 Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene Zhang, Chao Cao, Yu Dai, Xing Ding, Xian-Yong Chen, Leilei Li, Bing-Sheng Wang, Dong-Qi Nanomaterials (Basel) Article First-principles calculations were performed to investigate the effects of boron/nitrogen dopant on the geometry, electronic structure and magnetic properties of the penta-graphene system. It was found that the electronic band gap of penta-graphene could be tuned and varied between 1.88 and 2.12 eV depending on the type and location of the substitution. Moreover, the introduction of dopant could cause spin polarization and lead to the emergence of local magnetic moments. The main origin of the magnetic moment was analyzed and discussed by the examination of the spin-polarized charge density. Furthermore, the direction of charge transfer between the dopant and host atoms could be attributed to the competition between the charge polarization and the atomic electronegativity. Two charge-transfer mechanisms worked together to determine which atoms obtained electrons. These results provide the possibility of modifying penta-graphene by doping, making it suitable for future applications in the field of optoelectronic and magnetic devices. MDPI 2020-04-24 /pmc/articles/PMC7221657/ /pubmed/32344620 http://dx.doi.org/10.3390/nano10040816 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 Zhang, Chao Cao, Yu Dai, Xing Ding, Xian-Yong Chen, Leilei Li, Bing-Sheng Wang, Dong-Qi Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene |
title | Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene |
title_full | Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene |
title_fullStr | Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene |
title_full_unstemmed | Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene |
title_short | Ab-Initio Study of the Electronic and Magnetic Properties of Boron- and Nitrogen-Doped Penta-Graphene |
title_sort | ab-initio study of the electronic and magnetic properties of boron- and nitrogen-doped penta-graphene |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7221657/ https://www.ncbi.nlm.nih.gov/pubmed/32344620 http://dx.doi.org/10.3390/nano10040816 |
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