Cargando…

First-principles study of half-metallicity in semi-hydrogenated BC(3), BC(5), BC(7), and B-doped graphone sheets

Using first principles calculations, we investigate the electronic structures of semi-hydrogenated BC(3), BC(5), BC(7), and B-doped graphone sheets. We find that all the semi-hydrogenated boron-carbon sheets exhibit half-metallic behaviors. The magnetism originates from the non-bonding p(z )orbitals...

Descripción completa

Detalles Bibliográficos
Autores principales: Ding, Yi, Wang, Yanli, Ni, Jun, Shi, Lin, Shi, Siqi, Li, Chaorong, Tang, Weihua
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3211247/
https://www.ncbi.nlm.nih.gov/pubmed/21711690
http://dx.doi.org/10.1186/1556-276X-6-190
_version_ 1782215827693502464
author Ding, Yi
Wang, Yanli
Ni, Jun
Shi, Lin
Shi, Siqi
Li, Chaorong
Tang, Weihua
author_facet Ding, Yi
Wang, Yanli
Ni, Jun
Shi, Lin
Shi, Siqi
Li, Chaorong
Tang, Weihua
author_sort Ding, Yi
collection PubMed
description Using first principles calculations, we investigate the electronic structures of semi-hydrogenated BC(3), BC(5), BC(7), and B-doped graphone sheets. We find that all the semi-hydrogenated boron-carbon sheets exhibit half-metallic behaviors. The magnetism originates from the non-bonding p(z )orbitals of carbon atoms, which cause the flat bands to satisfy the Stoner criterion. On the other hand, boron atoms weaken the magnetic moments of nearby carbon atoms and act as holes doped in the sheets. It induces the down shift of the Fermi level and the half-metallicity in semi-hydrogenated sheets. Our studies demonstrate that the semi-hydrogenation is an effective route to achieve half-metallicity in the boron-carbon systems.
format Online
Article
Text
id pubmed-3211247
institution National Center for Biotechnology Information
language English
publishDate 2011
publisher Springer
record_format MEDLINE/PubMed
spelling pubmed-32112472011-11-09 First-principles study of half-metallicity in semi-hydrogenated BC(3), BC(5), BC(7), and B-doped graphone sheets Ding, Yi Wang, Yanli Ni, Jun Shi, Lin Shi, Siqi Li, Chaorong Tang, Weihua Nanoscale Res Lett Nano Express Using first principles calculations, we investigate the electronic structures of semi-hydrogenated BC(3), BC(5), BC(7), and B-doped graphone sheets. We find that all the semi-hydrogenated boron-carbon sheets exhibit half-metallic behaviors. The magnetism originates from the non-bonding p(z )orbitals of carbon atoms, which cause the flat bands to satisfy the Stoner criterion. On the other hand, boron atoms weaken the magnetic moments of nearby carbon atoms and act as holes doped in the sheets. It induces the down shift of the Fermi level and the half-metallicity in semi-hydrogenated sheets. Our studies demonstrate that the semi-hydrogenation is an effective route to achieve half-metallicity in the boron-carbon systems. Springer 2011-03-01 /pmc/articles/PMC3211247/ /pubmed/21711690 http://dx.doi.org/10.1186/1556-276X-6-190 Text en Copyright ©2011 Ding et al; licensee Springer. http://creativecommons.org/licenses/by/2.0 This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Nano Express
Ding, Yi
Wang, Yanli
Ni, Jun
Shi, Lin
Shi, Siqi
Li, Chaorong
Tang, Weihua
First-principles study of half-metallicity in semi-hydrogenated BC(3), BC(5), BC(7), and B-doped graphone sheets
title First-principles study of half-metallicity in semi-hydrogenated BC(3), BC(5), BC(7), and B-doped graphone sheets
title_full First-principles study of half-metallicity in semi-hydrogenated BC(3), BC(5), BC(7), and B-doped graphone sheets
title_fullStr First-principles study of half-metallicity in semi-hydrogenated BC(3), BC(5), BC(7), and B-doped graphone sheets
title_full_unstemmed First-principles study of half-metallicity in semi-hydrogenated BC(3), BC(5), BC(7), and B-doped graphone sheets
title_short First-principles study of half-metallicity in semi-hydrogenated BC(3), BC(5), BC(7), and B-doped graphone sheets
title_sort first-principles study of half-metallicity in semi-hydrogenated bc(3), bc(5), bc(7), and b-doped graphone sheets
topic Nano Express
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3211247/
https://www.ncbi.nlm.nih.gov/pubmed/21711690
http://dx.doi.org/10.1186/1556-276X-6-190
work_keys_str_mv AT dingyi firstprinciplesstudyofhalfmetallicityinsemihydrogenatedbc3bc5bc7andbdopedgraphonesheets
AT wangyanli firstprinciplesstudyofhalfmetallicityinsemihydrogenatedbc3bc5bc7andbdopedgraphonesheets
AT nijun firstprinciplesstudyofhalfmetallicityinsemihydrogenatedbc3bc5bc7andbdopedgraphonesheets
AT shilin firstprinciplesstudyofhalfmetallicityinsemihydrogenatedbc3bc5bc7andbdopedgraphonesheets
AT shisiqi firstprinciplesstudyofhalfmetallicityinsemihydrogenatedbc3bc5bc7andbdopedgraphonesheets
AT lichaorong firstprinciplesstudyofhalfmetallicityinsemihydrogenatedbc3bc5bc7andbdopedgraphonesheets
AT tangweihua firstprinciplesstudyofhalfmetallicityinsemihydrogenatedbc3bc5bc7andbdopedgraphonesheets