$Ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer $$\hbox {WSe}_{2}$$ WSe 2$
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Ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer $$\hbox {WSe}_{2}$$ WSe 2

Abstract Triangular growth patterns of pristine two-dimensional (2D) transition metal dichalcogenides (TMDs) are ubiquitous in experiments. Here, we use first-principles calculations to investigate the growth of triangular shaped oxide islands upon layer-by-layer controlled oxidation in monolayer an...

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Autores principales:	Soumya Ranjan Das, Katsunori Wakabayashi, Kazuhito Tsukagoshi, Sudipta Dutta
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/78a6df2e2dfd45c983d36acd2475e98a
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spelling	oai:doaj.org-article:78a6df2e2dfd45c983d36acd2475e98a2021-12-02T11:43:36ZAb-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer $$\hbox {WSe}_{2}$$ WSe 210.1038/s41598-020-78812-22045-2322https://doaj.org/article/78a6df2e2dfd45c983d36acd2475e98a2020-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-020-78812-2https://doaj.org/toc/2045-2322Abstract Triangular growth patterns of pristine two-dimensional (2D) transition metal dichalcogenides (TMDs) are ubiquitous in experiments. Here, we use first-principles calculations to investigate the growth of triangular shaped oxide islands upon layer-by-layer controlled oxidation in monolayer and few-layer $$\hbox {WSe}_{2}$$ WSe 2 systems. Pristine 2D TMDs with a trigonal prismatic geometry prefer the triangular growth morphology due to structural stability arising from the edge chalcogen atoms along its three sides. Our ab-initio energetics and thermodynamic study show that, since the Se atoms are more susceptible to oxygen replacement, the preferential oxidation happens along the Se zigzag lines, producing triangular islands of transition metal oxides. The thermodynamic stability arising from the preferential triangular self-formation of TMD based oxide heterostructures and their electronic properties opens a new avenue for their exploration in advanced electronic and optoelectronic devices.Soumya Ranjan DasKatsunori WakabayashiKazuhito TsukagoshiSudipta DuttaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 10, Iss 1, Pp 1-6 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Soumya Ranjan Das Katsunori Wakabayashi Kazuhito Tsukagoshi Sudipta Dutta Ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer $$\hbox {WSe}_{2}$$ WSe 2
description	Abstract Triangular growth patterns of pristine two-dimensional (2D) transition metal dichalcogenides (TMDs) are ubiquitous in experiments. Here, we use first-principles calculations to investigate the growth of triangular shaped oxide islands upon layer-by-layer controlled oxidation in monolayer and few-layer $$\hbox {WSe}_{2}$$ WSe 2 systems. Pristine 2D TMDs with a trigonal prismatic geometry prefer the triangular growth morphology due to structural stability arising from the edge chalcogen atoms along its three sides. Our ab-initio energetics and thermodynamic study show that, since the Se atoms are more susceptible to oxygen replacement, the preferential oxidation happens along the Se zigzag lines, producing triangular islands of transition metal oxides. The thermodynamic stability arising from the preferential triangular self-formation of TMD based oxide heterostructures and their electronic properties opens a new avenue for their exploration in advanced electronic and optoelectronic devices.
format	article
author	Soumya Ranjan Das Katsunori Wakabayashi Kazuhito Tsukagoshi Sudipta Dutta
author_facet	Soumya Ranjan Das Katsunori Wakabayashi Kazuhito Tsukagoshi Sudipta Dutta
author_sort	Soumya Ranjan Das
title	Ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer $$\hbox {WSe}_{2}$$ WSe 2
title_short	Ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer $$\hbox {WSe}_{2}$$ WSe 2
title_full	Ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer $$\hbox {WSe}_{2}$$ WSe 2
title_fullStr	Ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer $$\hbox {WSe}_{2}$$ WSe 2
title_full_unstemmed	Ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer $$\hbox {WSe}_{2}$$ WSe 2
title_sort	ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer $$\hbox {wse}_{2}$$ wse 2
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/78a6df2e2dfd45c983d36acd2475e98a
work_keys_str_mv	AT soumyaranjandas abinitioinvestigationofpreferentialtriangularselfformationofoxideheterostructuresofmonolayerhboxwse2wse2 AT katsunoriwakabayashi abinitioinvestigationofpreferentialtriangularselfformationofoxideheterostructuresofmonolayerhboxwse2wse2 AT kazuhitotsukagoshi abinitioinvestigationofpreferentialtriangularselfformationofoxideheterostructuresofmonolayerhboxwse2wse2 AT sudiptadutta abinitioinvestigationofpreferentialtriangularselfformationofoxideheterostructuresofmonolayerhboxwse2wse2
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Ab-initio investigation of preferential triangular self-formation of oxide heterostructures of monolayer $$\hbox {WSe}_{2}$$ WSe 2

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