Quantum interference effects in biphenyl dithiol for gas detection

Detalhes bibliográficos
Autor(a) principal: Prasongkit, Jariyanee
Data de Publicação: 2016
Outros Autores: Rocha, Alexandre R. [UNESP]
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UNESP
Texto Completo: http://dx.doi.org/10.1039/c6ra06578c
http://hdl.handle.net/11449/173141
Resumo: Based on density functional theory and non-equilibrium Green's function method, we investigate the transport properties of four different gases (NO, NO2, NH3, and CO) adsorbed on biphenyl dithiol molecules coupled to gold leads. Since the transmission function is strongly affected by quantum interference, namely antiresonance and Fano resonances, significant changes in conductance caused by the adsorption of molecular gases are archived. Our findings suggest that biphenyl dithiol exhibits strong sensitivity for NO and NO2 which results from their interference features being close to the Fermi energy of the gold leads and dominate the transport of the system. Moreover, the quantum interference effects also result in enhanced and suppressed conductance, which enable us to significantly improve the selectivity. In particular, a distinction between NO, NO2 and NH3 gases based on the biphenyl dithiol appears possible.
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spelling Quantum interference effects in biphenyl dithiol for gas detectionBased on density functional theory and non-equilibrium Green's function method, we investigate the transport properties of four different gases (NO, NO2, NH3, and CO) adsorbed on biphenyl dithiol molecules coupled to gold leads. Since the transmission function is strongly affected by quantum interference, namely antiresonance and Fano resonances, significant changes in conductance caused by the adsorption of molecular gases are archived. Our findings suggest that biphenyl dithiol exhibits strong sensitivity for NO and NO2 which results from their interference features being close to the Fermi energy of the gold leads and dominate the transport of the system. Moreover, the quantum interference effects also result in enhanced and suppressed conductance, which enable us to significantly improve the selectivity. In particular, a distinction between NO, NO2 and NH3 gases based on the biphenyl dithiol appears possible.Division of Physics Faculty of Science Nakhon Phanom UniversityNanotec-KKU Center of Excellence on Advanced Nanomaterials for Energy Production and StorageInstituto de Física Teórica Universidade Estadual Paulista (UNESP)Instituto de Física Teórica Universidade Estadual Paulista (UNESP)Nakhon Phanom UniversityNanotec-KKU Center of Excellence on Advanced Nanomaterials for Energy Production and StorageUniversidade Estadual Paulista (Unesp)Prasongkit, JariyaneeRocha, Alexandre R. [UNESP]2018-12-11T17:03:49Z2018-12-11T17:03:49Z2016-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article59299-59304application/pdfhttp://dx.doi.org/10.1039/c6ra06578cRSC Advances, v. 6, n. 64, p. 59299-59304, 2016.2046-2069http://hdl.handle.net/11449/17314110.1039/c6ra06578c2-s2.0-849764314542-s2.0-84976431454.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengRSC Advances0,863info:eu-repo/semantics/openAccess2023-10-06T06:01:48Zoai:repositorio.unesp.br:11449/173141Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T14:07:50.628609Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false
dc.title.none.fl_str_mv Quantum interference effects in biphenyl dithiol for gas detection
title Quantum interference effects in biphenyl dithiol for gas detection
spellingShingle Quantum interference effects in biphenyl dithiol for gas detection
Prasongkit, Jariyanee
title_short Quantum interference effects in biphenyl dithiol for gas detection
title_full Quantum interference effects in biphenyl dithiol for gas detection
title_fullStr Quantum interference effects in biphenyl dithiol for gas detection
title_full_unstemmed Quantum interference effects in biphenyl dithiol for gas detection
title_sort Quantum interference effects in biphenyl dithiol for gas detection
author Prasongkit, Jariyanee
author_facet Prasongkit, Jariyanee
Rocha, Alexandre R. [UNESP]
author_role author
author2 Rocha, Alexandre R. [UNESP]
author2_role author
dc.contributor.none.fl_str_mv Nakhon Phanom University
Nanotec-KKU Center of Excellence on Advanced Nanomaterials for Energy Production and Storage
Universidade Estadual Paulista (Unesp)
dc.contributor.author.fl_str_mv Prasongkit, Jariyanee
Rocha, Alexandre R. [UNESP]
description Based on density functional theory and non-equilibrium Green's function method, we investigate the transport properties of four different gases (NO, NO2, NH3, and CO) adsorbed on biphenyl dithiol molecules coupled to gold leads. Since the transmission function is strongly affected by quantum interference, namely antiresonance and Fano resonances, significant changes in conductance caused by the adsorption of molecular gases are archived. Our findings suggest that biphenyl dithiol exhibits strong sensitivity for NO and NO2 which results from their interference features being close to the Fermi energy of the gold leads and dominate the transport of the system. Moreover, the quantum interference effects also result in enhanced and suppressed conductance, which enable us to significantly improve the selectivity. In particular, a distinction between NO, NO2 and NH3 gases based on the biphenyl dithiol appears possible.
publishDate 2016
dc.date.none.fl_str_mv 2016-01-01
2018-12-11T17:03:49Z
2018-12-11T17:03:49Z
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/10.1039/c6ra06578c
RSC Advances, v. 6, n. 64, p. 59299-59304, 2016.
2046-2069
http://hdl.handle.net/11449/173141
10.1039/c6ra06578c
2-s2.0-84976431454
2-s2.0-84976431454.pdf
url http://dx.doi.org/10.1039/c6ra06578c
http://hdl.handle.net/11449/173141
identifier_str_mv RSC Advances, v. 6, n. 64, p. 59299-59304, 2016.
2046-2069
10.1039/c6ra06578c
2-s2.0-84976431454
2-s2.0-84976431454.pdf
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv RSC Advances
0,863
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 59299-59304
application/pdf
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
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