Quantum interference effects in biphenyl dithiol for gas detection
Autor(a) principal: | |
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Data de Publicação: | 2016 |
Outros Autores: | |
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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Repositório Institucional da UNESP |
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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 |
|
_version_ |
1808128320075726848 |