Abstract:
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.
Registro:
Documento: |
Artículo
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Título: | Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons |
Autor: | Güller, F.; Llois, A.M.; Goniakowski, J.; Noguera, C. |
Filiación: | Centro Atómico Constituyentes, GIyANN, CNEA, Av. Gral. Paz 1499, San Martín, Buenos Aires, Argentina Consejo Nacional de Investigaciones Científicas y Técnicas, Av. Rivadavia 1917 (C1033AAJ), Buenos Aires, Argentina Laboratorio Internacional Franco-Argentino en Nanociencias (LIFAN), Argentina Departamento de Física Juan José Giambiagi, FCEyN-UBA, Intendente Güiraldes 2160 (C1428EGA), Buenos Aires, Argentina CNRS, Institut des Nanosciences de Paris, UMR 7588, 4 place Jussieu, Paris cedex 05, 75252, France UPMC Université Paris 06, INSP, UMR 7588, 4 place Jussieu, Paris cedex 05, 75252, France
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Año: | 2015
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Volumen: | 91
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Número: | 7
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DOI: |
http://dx.doi.org/10.1103/PhysRevB.91.075407 |
Título revista: | Physical Review B - Condensed Matter and Materials Physics
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Título revista abreviado: | Phys. Rev. B Condens. Matter Mater. Phys.
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ISSN: | 10980121
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CODEN: | PRBMD
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v91_n7_p_Guller |
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Citas:
---------- APA ----------
Güller, F., Llois, A.M., Goniakowski, J. & Noguera, C.
(2015)
. Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons. Physical Review B - Condensed Matter and Materials Physics, 91(7).
http://dx.doi.org/10.1103/PhysRevB.91.075407---------- CHICAGO ----------
Güller, F., Llois, A.M., Goniakowski, J., Noguera, C.
"Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons"
. Physical Review B - Condensed Matter and Materials Physics 91, no. 7
(2015).
http://dx.doi.org/10.1103/PhysRevB.91.075407---------- MLA ----------
Güller, F., Llois, A.M., Goniakowski, J., Noguera, C.
"Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons"
. Physical Review B - Condensed Matter and Materials Physics, vol. 91, no. 7, 2015.
http://dx.doi.org/10.1103/PhysRevB.91.075407---------- VANCOUVER ----------
Güller, F., Llois, A.M., Goniakowski, J., Noguera, C. Prediction of structural and metal-to-semiconductor phase transitions in nanoscale MoS2, WS2, and other transition metal dichalcogenide zigzag ribbons. Phys. Rev. B Condens. Matter Mater. Phys. 2015;91(7).
http://dx.doi.org/10.1103/PhysRevB.91.075407