Ground state determination and band gaps of bilayers of graphenylenes and octafunctionalized-biphenylenes
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | |
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. |
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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 |