Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes

Detalhes bibliográficos
Autor(a) principal: Junkermeier, Chad E.
Data de Publicação: 2019
Outros Autores: Paupitz, Ricardo [UNESP]
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1016/j.commatsci.2019.03.051
http://hdl.handle.net/11449/188926
Resumo: Device fabrication often requires materials that are either reliably conducting, reliably semiconducting, or reliably nonconducting. Bilayer graphene (BLG) changes from a superconductor (Cao et al., 2018) to a semiconductor (Ohta et al., 2006) depending on it's stacking, but because it is difficult to control its stacking, it is not a reliable material for device fabrication (Bistritzer and MacDonald, 2011) [4]. Using DFTB+ (Aradi et al., 2007), this work demonstrates that bilayers of graphenylene, net-C, and net-W can be reliably used for device fabrication without knowing the details of their stackings. Bilayers of graphenylene and net-C are semiconducting for all sheer displacements, net-W is conducting for all sheer displacements, while that Type II, like BLG, is conducting or semiconducting depending on the sheer displacement. The method used gives bond lengths, unit cell dimensions, and band dispersion of single-layer graphene that are consistent with previously reported values, it correctly predicts that AB stacking is the ground state of BLG and gives an interlayer separation that is consistent with previous studies. The bond lengths and lattice constants of the other carbon allotropes are consistent with previously published values. In order to calculate the band structures of the bilayer systems, DFTB+ was first used to determined the interlayer separations of the 2-D carbon allotropes under shear displacement.
id UNSP_ace7d63ff9f9664aa13262c2949fb241
oai_identifier_str oai:repositorio.unesp.br:11449/188926
network_acronym_str UNSP
network_name_str Repositório Institucional da UNESP
repository_id_str 2946
spelling Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenesBiphenyleneGraphene bilayersGraphenylene bilayersHigh-throughput calculationsPorous bilayersDevice fabrication often requires materials that are either reliably conducting, reliably semiconducting, or reliably nonconducting. Bilayer graphene (BLG) changes from a superconductor (Cao et al., 2018) to a semiconductor (Ohta et al., 2006) depending on it's stacking, but because it is difficult to control its stacking, it is not a reliable material for device fabrication (Bistritzer and MacDonald, 2011) [4]. Using DFTB+ (Aradi et al., 2007), this work demonstrates that bilayers of graphenylene, net-C, and net-W can be reliably used for device fabrication without knowing the details of their stackings. Bilayers of graphenylene and net-C are semiconducting for all sheer displacements, net-W is conducting for all sheer displacements, while that Type II, like BLG, is conducting or semiconducting depending on the sheer displacement. The method used gives bond lengths, unit cell dimensions, and band dispersion of single-layer graphene that are consistent with previously reported values, it correctly predicts that AB stacking is the ground state of BLG and gives an interlayer separation that is consistent with previous studies. The bond lengths and lattice constants of the other carbon allotropes are consistent with previously published values. In order to calculate the band structures of the bilayer systems, DFTB+ was first used to determined the interlayer separations of the 2-D carbon allotropes under shear displacement.STEM Department University of Hawai‘i Maui CollegeDepartamento de Física IGCE Universidade Estadual Paulista UNESPDepartamento de Física IGCE Universidade Estadual Paulista UNESPUniversity of Hawai‘i Maui CollegeUniversidade Estadual Paulista (Unesp)Junkermeier, Chad E.Paupitz, Ricardo [UNESP]2019-10-06T16:23:38Z2019-10-06T16:23:38Z2019-06-15info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article31-38http://dx.doi.org/10.1016/j.commatsci.2019.03.051Computational Materials Science, v. 164, p. 31-38.0927-0256http://hdl.handle.net/11449/18892610.1016/j.commatsci.2019.03.0512-s2.0-85063752944Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengComputational Materials Scienceinfo:eu-repo/semantics/openAccess2021-10-22T19:10:58Zoai:repositorio.unesp.br:11449/188926Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T23:50:17.944229Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
title Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
spellingShingle Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
Junkermeier, Chad E.
Biphenylene
Graphene bilayers
Graphenylene bilayers
High-throughput calculations
Porous bilayers
title_short Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
title_full Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
title_fullStr Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
title_full_unstemmed Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
title_sort Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
author Junkermeier, Chad E.
author_facet Junkermeier, Chad E.
Paupitz, Ricardo [UNESP]
author_role author
author2 Paupitz, Ricardo [UNESP]
author2_role author
dc.contributor.none.fl_str_mv University of Hawai‘i Maui College
Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Junkermeier, Chad E.
Paupitz, Ricardo [UNESP]
dc.subject.por.fl_str_mv Biphenylene
Graphene bilayers
Graphenylene bilayers
High-throughput calculations
Porous bilayers
topic Biphenylene
Graphene bilayers
Graphenylene bilayers
High-throughput calculations
Porous bilayers
description Device fabrication often requires materials that are either reliably conducting, reliably semiconducting, or reliably nonconducting. Bilayer graphene (BLG) changes from a superconductor (Cao et al., 2018) to a semiconductor (Ohta et al., 2006) depending on it's stacking, but because it is difficult to control its stacking, it is not a reliable material for device fabrication (Bistritzer and MacDonald, 2011) [4]. Using DFTB+ (Aradi et al., 2007), this work demonstrates that bilayers of graphenylene, net-C, and net-W can be reliably used for device fabrication without knowing the details of their stackings. Bilayers of graphenylene and net-C are semiconducting for all sheer displacements, net-W is conducting for all sheer displacements, while that Type II, like BLG, is conducting or semiconducting depending on the sheer displacement. The method used gives bond lengths, unit cell dimensions, and band dispersion of single-layer graphene that are consistent with previously reported values, it correctly predicts that AB stacking is the ground state of BLG and gives an interlayer separation that is consistent with previous studies. The bond lengths and lattice constants of the other carbon allotropes are consistent with previously published values. In order to calculate the band structures of the bilayer systems, DFTB+ was first used to determined the interlayer separations of the 2-D carbon allotropes under shear displacement.
publishDate 2019
dc.date.none.fl_str_mv 2019-10-06T16:23:38Z
2019-10-06T16:23:38Z
2019-06-15
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://dx.doi.org/10.1016/j.commatsci.2019.03.051
Computational Materials Science, v. 164, p. 31-38.
0927-0256
http://hdl.handle.net/11449/188926
10.1016/j.commatsci.2019.03.051
2-s2.0-85063752944
url http://dx.doi.org/10.1016/j.commatsci.2019.03.051
http://hdl.handle.net/11449/188926
identifier_str_mv Computational Materials Science, v. 164, p. 31-38.
0927-0256
10.1016/j.commatsci.2019.03.051
2-s2.0-85063752944
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Computational Materials Science
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 31-38
dc.source.none.fl_str_mv Scopus
reponame:Repositório Institucional da UNESP
instname:Universidade Estadual Paulista (UNESP)
instacron:UNESP
instname_str Universidade Estadual Paulista (UNESP)
instacron_str UNESP
institution UNESP
reponame_str Repositório Institucional da UNESP
collection Repositório Institucional da UNESP
repository.name.fl_str_mv Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)
repository.mail.fl_str_mv
_version_ 1808129557876703232