Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons

Autores
Güller, Francisco; Llois, Ana Maria; Goniakowski, J.; Noguera, C.
Año de publicación
2015
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
While MoS2 and WS2 nanostructures gain an increasing importance in a number of recent technological applications, the control of their structure as a function of their size and their environment appears of prominent importance. In the present study which relies on first-principles simulations, we predict the dimerized 1T′ structural phase to be the actual ground state of MoS2, WS2, and MoSe2 zigzag nanoribbons of small width and monolayer thickness. We assign this result to the competition between edge energy - which favors the nonpolar 1T′ edges over the polar 1H edges - and the energy of atoms in the center of the ribbons - which favors the 1H ground state of the infinite monolayers. A metal-to-semiconductor transition accompanies the structural transition. At variance, ZrS2 zigzag ribbons are predicted to display the 1T structure whatever their width. In compounds of major technological importance, such structural and electronic flexibility associated with polarity effects opens the possibility for controlling the ribbon type during synthesis.
Fil: Güller, Francisco. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Goniakowski, J.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; Francia
Fil: Noguera, C.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; Francia
Materia
POLARITY
NANORIBBONS
MOS2
WS2
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/85752
Acceder
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repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbonsGüller, FranciscoLlois, Ana MariaGoniakowski, J.Noguera, C.POLARITYNANORIBBONSMOS2WS2https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1While MoS2 and WS2 nanostructures gain an increasing importance in a number of recent technological applications, the control of their structure as a function of their size and their environment appears of prominent importance. In the present study which relies on first-principles simulations, we predict the dimerized 1T′ structural phase to be the actual ground state of MoS2, WS2, and MoSe2 zigzag nanoribbons of small width and monolayer thickness. We assign this result to the competition between edge energy - which favors the nonpolar 1T′ edges over the polar 1H edges - and the energy of atoms in the center of the ribbons - which favors the 1H ground state of the infinite monolayers. A metal-to-semiconductor transition accompanies the structural transition. At variance, ZrS2 zigzag ribbons are predicted to display the 1T structure whatever their width. In compounds of major technological importance, such structural and electronic flexibility associated with polarity effects opens the possibility for controlling the ribbon type during synthesis.Fil: Güller, Francisco. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; ArgentinaFil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; ArgentinaFil: Goniakowski, J.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; FranciaFil: Noguera, C.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; FranciaAmerican Physical Society2015-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/85752Güller, Francisco; Llois, Ana Maria; Goniakowski, J.; Noguera, C.; Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 91; 7; 2-2015; 754071-7540771098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.075407info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.91.075407info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:55:55Zoai:ri.conicet.gov.ar:11336/85752instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:55:55.717CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons
title Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons
spellingShingle Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons
Güller, Francisco
POLARITY
NANORIBBONS
MOS2
WS2
title_short Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons
title_full Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons
title_fullStr Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons
title_full_unstemmed Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons
title_sort Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons
dc.creator.none.fl_str_mv Güller, Francisco
Llois, Ana Maria
Goniakowski, J.
Noguera, C.
author Güller, Francisco
author_facet Güller, Francisco
Llois, Ana Maria
Goniakowski, J.
Noguera, C.
author_role author
author2 Llois, Ana Maria
Goniakowski, J.
Noguera, C.
author2_role author
author
author
dc.subject.none.fl_str_mv POLARITY
NANORIBBONS
MOS2
WS2
topic POLARITY
NANORIBBONS
MOS2
WS2
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv While MoS2 and WS2 nanostructures gain an increasing importance in a number of recent technological applications, the control of their structure as a function of their size and their environment appears of prominent importance. In the present study which relies on first-principles simulations, we predict the dimerized 1T′ structural phase to be the actual ground state of MoS2, WS2, and MoSe2 zigzag nanoribbons of small width and monolayer thickness. We assign this result to the competition between edge energy - which favors the nonpolar 1T′ edges over the polar 1H edges - and the energy of atoms in the center of the ribbons - which favors the 1H ground state of the infinite monolayers. A metal-to-semiconductor transition accompanies the structural transition. At variance, ZrS2 zigzag ribbons are predicted to display the 1T structure whatever their width. In compounds of major technological importance, such structural and electronic flexibility associated with polarity effects opens the possibility for controlling the ribbon type during synthesis.
Fil: Güller, Francisco. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes; Argentina. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina
Fil: Goniakowski, J.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; Francia
Fil: Noguera, C.. Laboratorio Internacional Franco-Argentino en Nanociencias; Argentina. Centre National de la Recherche Scientifique; Francia. Universite de Paris VI; Francia
description While MoS2 and WS2 nanostructures gain an increasing importance in a number of recent technological applications, the control of their structure as a function of their size and their environment appears of prominent importance. In the present study which relies on first-principles simulations, we predict the dimerized 1T′ structural phase to be the actual ground state of MoS2, WS2, and MoSe2 zigzag nanoribbons of small width and monolayer thickness. We assign this result to the competition between edge energy - which favors the nonpolar 1T′ edges over the polar 1H edges - and the energy of atoms in the center of the ribbons - which favors the 1H ground state of the infinite monolayers. A metal-to-semiconductor transition accompanies the structural transition. At variance, ZrS2 zigzag ribbons are predicted to display the 1T structure whatever their width. In compounds of major technological importance, such structural and electronic flexibility associated with polarity effects opens the possibility for controlling the ribbon type during synthesis.
publishDate 2015
dc.date.none.fl_str_mv 2015-02
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/85752
Güller, Francisco; Llois, Ana Maria; Goniakowski, J.; Noguera, C.; Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 91; 7; 2-2015; 754071-754077
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/85752
identifier_str_mv Güller, Francisco; Llois, Ana Maria; Goniakowski, J.; Noguera, C.; Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 91; 7; 2-2015; 754071-754077
1098-0121
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.075407
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.91.075407
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
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:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.069144

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