An Analysis of Electronic Properties of LaFeO3 using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof Method for Ethanol Gas Sensors

Detalhes bibliográficos
Autor(a) principal: Haryadi,Hendi
Data de Publicação: 2022
Outros Autores: Suprayoga,Edi, Suhendi,Endi
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Materials research (São Carlos. Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392022000100311
Resumo: Abstract LaFeO3 is one of the multiferroic perovskite that is widely used for gas sensor applications. In this study, an analysis of the electronic properties of the band gap energy data was conducted using density functional theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof (GGA-PBE) method on LaFeO3 for ethanol gas sensor. Changes in the value of the band gap energy resulting from the adsorption-oxidation-desorption mechanism, were discussed in this paper. The results showed that the band gap energy for LaFeO3 before, during and after being exposed to ethanol gas molecules were ±1.4 eV, ±0.4 eV, and ±0.9 eV, respectively. Changes in the value of the band gap energy indicate that there has been an adsorption-oxidation-desorption mechanism in the system, which is the basic mechanism for a gas sensor to work. Therefore, this mechanism is used as an indication for gas sensors. Hence, LaFeO3 can be a candidate for gas sensor applications, especially ethanol gas.
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spelling An Analysis of Electronic Properties of LaFeO3 using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof Method for Ethanol Gas SensorsLaFeO3Density Functional TheorySensorEthanolGGA-PBEAbstract LaFeO3 is one of the multiferroic perovskite that is widely used for gas sensor applications. In this study, an analysis of the electronic properties of the band gap energy data was conducted using density functional theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof (GGA-PBE) method on LaFeO3 for ethanol gas sensor. Changes in the value of the band gap energy resulting from the adsorption-oxidation-desorption mechanism, were discussed in this paper. The results showed that the band gap energy for LaFeO3 before, during and after being exposed to ethanol gas molecules were ±1.4 eV, ±0.4 eV, and ±0.9 eV, respectively. Changes in the value of the band gap energy indicate that there has been an adsorption-oxidation-desorption mechanism in the system, which is the basic mechanism for a gas sensor to work. Therefore, this mechanism is used as an indication for gas sensors. Hence, LaFeO3 can be a candidate for gas sensor applications, especially ethanol gas.ABM, ABC, ABPol2022-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392022000100311Materials Research v.25 2022reponame:Materials research (São Carlos. Online)instname:Universidade Federal de São Carlos (UFSCAR)instacron:ABM ABC ABPOL10.1590/1980-5373-mr-2021-0554info:eu-repo/semantics/openAccessHaryadi,HendiSuprayoga,EdiSuhendi,Endieng2022-05-09T00:00:00Zoai:scielo:S1516-14392022000100311Revistahttp://www.scielo.br/mrPUBhttps://old.scielo.br/oai/scielo-oai.phpdedz@power.ufscar.br1980-53731516-1439opendoar:2022-05-09T00:00Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)false
dc.title.none.fl_str_mv An Analysis of Electronic Properties of LaFeO3 using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof Method for Ethanol Gas Sensors
title An Analysis of Electronic Properties of LaFeO3 using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof Method for Ethanol Gas Sensors
spellingShingle An Analysis of Electronic Properties of LaFeO3 using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof Method for Ethanol Gas Sensors
Haryadi,Hendi
LaFeO3
Density Functional Theory
Sensor
Ethanol
GGA-PBE
title_short An Analysis of Electronic Properties of LaFeO3 using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof Method for Ethanol Gas Sensors
title_full An Analysis of Electronic Properties of LaFeO3 using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof Method for Ethanol Gas Sensors
title_fullStr An Analysis of Electronic Properties of LaFeO3 using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof Method for Ethanol Gas Sensors
title_full_unstemmed An Analysis of Electronic Properties of LaFeO3 using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof Method for Ethanol Gas Sensors
title_sort An Analysis of Electronic Properties of LaFeO3 using Density Functional Theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof Method for Ethanol Gas Sensors
author Haryadi,Hendi
author_facet Haryadi,Hendi
Suprayoga,Edi
Suhendi,Endi
author_role author
author2 Suprayoga,Edi
Suhendi,Endi
author2_role author
author
dc.contributor.author.fl_str_mv Haryadi,Hendi
Suprayoga,Edi
Suhendi,Endi
dc.subject.por.fl_str_mv LaFeO3
Density Functional Theory
Sensor
Ethanol
GGA-PBE
topic LaFeO3
Density Functional Theory
Sensor
Ethanol
GGA-PBE
description Abstract LaFeO3 is one of the multiferroic perovskite that is widely used for gas sensor applications. In this study, an analysis of the electronic properties of the band gap energy data was conducted using density functional theory with Generalized Gradient Approximation-Perdew-Burke-Ernzerhof (GGA-PBE) method on LaFeO3 for ethanol gas sensor. Changes in the value of the band gap energy resulting from the adsorption-oxidation-desorption mechanism, were discussed in this paper. The results showed that the band gap energy for LaFeO3 before, during and after being exposed to ethanol gas molecules were ±1.4 eV, ±0.4 eV, and ±0.9 eV, respectively. Changes in the value of the band gap energy indicate that there has been an adsorption-oxidation-desorption mechanism in the system, which is the basic mechanism for a gas sensor to work. Therefore, this mechanism is used as an indication for gas sensors. Hence, LaFeO3 can be a candidate for gas sensor applications, especially ethanol gas.
publishDate 2022
dc.date.none.fl_str_mv 2022-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392022000100311
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392022000100311
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/1980-5373-mr-2021-0554
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv ABM, ABC, ABPol
publisher.none.fl_str_mv ABM, ABC, ABPol
dc.source.none.fl_str_mv Materials Research v.25 2022
reponame:Materials research (São Carlos. Online)
instname:Universidade Federal de São Carlos (UFSCAR)
instacron:ABM ABC ABPOL
instname_str Universidade Federal de São Carlos (UFSCAR)
instacron_str ABM ABC ABPOL
institution ABM ABC ABPOL
reponame_str Materials research (São Carlos. Online)
collection Materials research (São Carlos. Online)
repository.name.fl_str_mv Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)
repository.mail.fl_str_mv dedz@power.ufscar.br
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