Improvements in the GW and BSE calculations on phosphorene

Detalhes bibliográficos
Autor(a) principal: Ferreira, Fábio
Data de Publicação: 2017
Outros Autores: Ribeiro, R. M.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/1822/47475
Resumo: Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the GW approximation and the Bethe-Salpeter equation (BSE) methods. We stress the importance of a careful convergence study of the most relevant parameters, and we show how they affect the result of the calculations. A comparison with previous results is given. The QP band gap obtained was 2.06 eV and it is in good agreement with experimental results. BSE calculations were performed on top of G_0W_0 to include excitonic effects. The absorption spectrum was analysed and an optical gap of 1.22 eV was obtained. The calculated excitonic binding energy is 0.84 eV, also in good agreement with experimental results.
id RCAP_ff921c059a88c5088a4e08484c3d1c5a
oai_identifier_str oai:repositorium.sdum.uminho.pt:1822/47475
network_acronym_str RCAP
network_name_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository_id_str 7160
spelling Improvements in the GW and BSE calculations on phosphoreneGWBethe-Salpeter EquationPhosphoreneCiências Naturais::Ciências FísicasScience & TechnologyPhosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the GW approximation and the Bethe-Salpeter equation (BSE) methods. We stress the importance of a careful convergence study of the most relevant parameters, and we show how they affect the result of the calculations. A comparison with previous results is given. The QP band gap obtained was 2.06 eV and it is in good agreement with experimental results. BSE calculations were performed on top of G_0W_0 to include excitonic effects. The absorption spectrum was analysed and an optical gap of 1.22 eV was obtained. The calculated excitonic binding energy is 0.84 eV, also in good agreement with experimental results.R.M. Ribeiro acknowledge support from the European Commission through the project “GrapheneDriven Revolutions in ICT and Beyond" (Ref. No. 696656), COMPETE2020, PORTUGAL2020, FEDER and the Portuguese Foundation for Science and Technology (FCT) through project PTDC/FIS-NAN/3668/2014 and in the framework of the Strategic Financing UID/FIS/04650/2013.info:eu-repo/semantics/publishedVersionAmerican Physical SocietyUniversidade do MinhoFerreira, FábioRibeiro, R. M.2017-05-172017-05-17T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/47475eng2469-99502469-996910.1103/PhysRevB.96.115431info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2024-05-11T05:17:10Zoai:repositorium.sdum.uminho.pt:1822/47475Portal AgregadorONGhttps://www.rcaap.pt/oai/openairemluisa.alvim@gmail.comopendoar:71602024-05-11T05:17:10Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Improvements in the GW and BSE calculations on phosphorene
title Improvements in the GW and BSE calculations on phosphorene
spellingShingle Improvements in the GW and BSE calculations on phosphorene
Ferreira, Fábio
GW
Bethe-Salpeter Equation
Phosphorene
Ciências Naturais::Ciências Físicas
Science & Technology
title_short Improvements in the GW and BSE calculations on phosphorene
title_full Improvements in the GW and BSE calculations on phosphorene
title_fullStr Improvements in the GW and BSE calculations on phosphorene
title_full_unstemmed Improvements in the GW and BSE calculations on phosphorene
title_sort Improvements in the GW and BSE calculations on phosphorene
author Ferreira, Fábio
author_facet Ferreira, Fábio
Ribeiro, R. M.
author_role author
author2 Ribeiro, R. M.
author2_role author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Ferreira, Fábio
Ribeiro, R. M.
dc.subject.por.fl_str_mv GW
Bethe-Salpeter Equation
Phosphorene
Ciências Naturais::Ciências Físicas
Science & Technology
topic GW
Bethe-Salpeter Equation
Phosphorene
Ciências Naturais::Ciências Físicas
Science & Technology
description Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the GW approximation and the Bethe-Salpeter equation (BSE) methods. We stress the importance of a careful convergence study of the most relevant parameters, and we show how they affect the result of the calculations. A comparison with previous results is given. The QP band gap obtained was 2.06 eV and it is in good agreement with experimental results. BSE calculations were performed on top of G_0W_0 to include excitonic effects. The absorption spectrum was analysed and an optical gap of 1.22 eV was obtained. The calculated excitonic binding energy is 0.84 eV, also in good agreement with experimental results.
publishDate 2017
dc.date.none.fl_str_mv 2017-05-17
2017-05-17T00:00:00Z
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://hdl.handle.net/1822/47475
url http://hdl.handle.net/1822/47475
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 2469-9950
2469-9969
10.1103/PhysRevB.96.115431
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv mluisa.alvim@gmail.com
_version_ 1817544572291514368

Registros relacionados