Strain engineering of WS2, WSe2, and WTe2

Bin Amin; Thaneshwor P. Kaloni; Udo Schwingenschlögl

doi:10.1039/c4ra06378c

Strain engineering of WS2, WSe2, and WTe2

Bin Amin, Thaneshwor P. Kaloni, Udo Schwingenschlögl

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276 Scopus citations

Abstract

We perform first-principles calculations to investigate the structural, electronic, and vibrational properties of WS2, WSe2, and WTe2 monolayers, taking into account the strong spin orbit coupling. A transition from a direct to an indirect band gap is achieved for compressive strain of 1% for WS2, 1.5% for WSe2, and 2% for WTe 2, while the nature of the band gap remains direct in the case of tensile strain. The size of the band gap passes through a maximum under compressive strain and decreases monotonically under tensile strain. A strong spin splitting is found for the valence band in all three compounds, which is further enhanced by tensile strain. The mobility of the electrons grows along the series WS2 < WSe2 < WTe2. This journal is © the Partner Organisations 2014.

Original language	English (US)
Pages (from-to)	34561
Journal	RSC Advances
Volume	4
Issue number	65
DOIs	https://doi.org/10.1039/c4ra06378c
State	Published - Aug 12 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).

ASJC Scopus subject areas

General Chemical Engineering
General Chemistry

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10.1039/c4ra06378c

Cite this

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title = "Strain engineering of WS2, WSe2, and WTe2",

abstract = "We perform first-principles calculations to investigate the structural, electronic, and vibrational properties of WS2, WSe2, and WTe2 monolayers, taking into account the strong spin orbit coupling. A transition from a direct to an indirect band gap is achieved for compressive strain of 1% for WS2, 1.5% for WSe2, and 2% for WTe 2, while the nature of the band gap remains direct in the case of tensile strain. The size of the band gap passes through a maximum under compressive strain and decreases monotonically under tensile strain. A strong spin splitting is found for the valence band in all three compounds, which is further enhanced by tensile strain. The mobility of the electrons grows along the series WS2 < WSe2 < WTe2. This journal is {\textcopyright} the Partner Organisations 2014.",

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note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).",

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AU - Amin, Bin

AU - Kaloni, Thaneshwor P.

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).

PY - 2014/8/12

Y1 - 2014/8/12

N2 - We perform first-principles calculations to investigate the structural, electronic, and vibrational properties of WS2, WSe2, and WTe2 monolayers, taking into account the strong spin orbit coupling. A transition from a direct to an indirect band gap is achieved for compressive strain of 1% for WS2, 1.5% for WSe2, and 2% for WTe 2, while the nature of the band gap remains direct in the case of tensile strain. The size of the band gap passes through a maximum under compressive strain and decreases monotonically under tensile strain. A strong spin splitting is found for the valence band in all three compounds, which is further enhanced by tensile strain. The mobility of the electrons grows along the series WS2 < WSe2 < WTe2. This journal is © the Partner Organisations 2014.

AB - We perform first-principles calculations to investigate the structural, electronic, and vibrational properties of WS2, WSe2, and WTe2 monolayers, taking into account the strong spin orbit coupling. A transition from a direct to an indirect band gap is achieved for compressive strain of 1% for WS2, 1.5% for WSe2, and 2% for WTe 2, while the nature of the band gap remains direct in the case of tensile strain. The size of the band gap passes through a maximum under compressive strain and decreases monotonically under tensile strain. A strong spin splitting is found for the valence band in all three compounds, which is further enhanced by tensile strain. The mobility of the electrons grows along the series WS2 < WSe2 < WTe2. This journal is © the Partner Organisations 2014.

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DO - 10.1039/c4ra06378c

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JO - RSC Advances

JF - RSC Advances

IS - 65

ER -

Strain engineering of WS2, WSe2, and WTe2

Abstract

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