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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...

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Detalles Bibliográficos
Autores principales: Zhang, Chao, Cao, Yu, Dai, Xing, Ding, Xian-Yong, Chen, Leilei, Li, Bing-Sheng, Wang, Dong-Qi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
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.
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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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