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

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 pr...

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Autor principal: Llois, Ana María
Publicado: 2015
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v91_n7_p_Guller
http://hdl.handle.net/20.500.12110/paper_10980121_v91_n7_p_Guller
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_10980121_v91_n7_p_Guller
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spelling paper:paper_10980121_v91_n7_p_Guller2023-06-08T16:07:58Z Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons Llois, Ana María 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. © 2015 American Physical Society. Fil:Llois, A.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v91_n7_p_Guller http://hdl.handle.net/20.500.12110/paper_10980121_v91_n7_p_Guller
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
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. © 2015 American Physical Society.
author Llois, Ana María
spellingShingle Llois, Ana María
Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons
author_facet Llois, Ana María
author_sort Llois, Ana María
title Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons
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
publishDate 2015
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v91_n7_p_Guller
http://hdl.handle.net/20.500.12110/paper_10980121_v91_n7_p_Guller
work_keys_str_mv AT lloisanamaria predictionofstructuralandmetaltosemiconductorphasetransitionsinnanoscalemos2ws2andothertransitionmetaldichalcogenidezigzagribbons
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