Role of interlayer coupling in ultra thin MoS2

Yingchun Cheng; Zhiyong Zhu; Udo Schwingenschlögl

doi:10.1039/c2ra20132a

Role of interlayer coupling in ultra thin MoS2

Yingchun Cheng, Zhiyong Zhu, Udo Schwingenschlögl

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Abstract

The effects of interlayer coupling on the vibrational and electronic properties of ultra thin MoS 2 were studied by ab initio calculations. For smaller slab thickness, the interlayer distance is significantly elongated because of reduced interlayer coupling. This explains the anomalous thickness dependence of the lattice vibrations observed by Lee et al. (ACS Nano, 2010, 4, 2695). The absence of interlayer coupling in mono-layer MoS 2 induces a transition from direct to indirect band gap behaviour. Our results demonstrate a strong interplay between the intralayer chemical bonding and the interlayer van-der-Waals interaction. This journal is © 2012 The Royal Society of Chemistry.

Original language	English (US)
Pages (from-to)	7798
Journal	RSC Advances
Volume	2
Issue number	20
DOIs	https://doi.org/10.1039/c2ra20132a
State	Published - 2012

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KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

General Chemical Engineering
General Chemistry

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title = "Role of interlayer coupling in ultra thin MoS2",

abstract = "The effects of interlayer coupling on the vibrational and electronic properties of ultra thin MoS 2 were studied by ab initio calculations. For smaller slab thickness, the interlayer distance is significantly elongated because of reduced interlayer coupling. This explains the anomalous thickness dependence of the lattice vibrations observed by Lee et al. (ACS Nano, 2010, 4, 2695). The absence of interlayer coupling in mono-layer MoS 2 induces a transition from direct to indirect band gap behaviour. Our results demonstrate a strong interplay between the intralayer chemical bonding and the interlayer van-der-Waals interaction. This journal is {\textcopyright} 2012 The Royal Society of Chemistry.",

author = "Yingchun Cheng and Zhiyong Zhu and Udo Schwingenschl{\"o}gl",

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AU - Zhu, Zhiyong

AU - Schwingenschlögl, Udo

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PY - 2012

Y1 - 2012

N2 - The effects of interlayer coupling on the vibrational and electronic properties of ultra thin MoS 2 were studied by ab initio calculations. For smaller slab thickness, the interlayer distance is significantly elongated because of reduced interlayer coupling. This explains the anomalous thickness dependence of the lattice vibrations observed by Lee et al. (ACS Nano, 2010, 4, 2695). The absence of interlayer coupling in mono-layer MoS 2 induces a transition from direct to indirect band gap behaviour. Our results demonstrate a strong interplay between the intralayer chemical bonding and the interlayer van-der-Waals interaction. This journal is © 2012 The Royal Society of Chemistry.

AB - The effects of interlayer coupling on the vibrational and electronic properties of ultra thin MoS 2 were studied by ab initio calculations. For smaller slab thickness, the interlayer distance is significantly elongated because of reduced interlayer coupling. This explains the anomalous thickness dependence of the lattice vibrations observed by Lee et al. (ACS Nano, 2010, 4, 2695). The absence of interlayer coupling in mono-layer MoS 2 induces a transition from direct to indirect band gap behaviour. Our results demonstrate a strong interplay between the intralayer chemical bonding and the interlayer van-der-Waals interaction. This journal is © 2012 The Royal Society of Chemistry.

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SP - 7798

JO - RSC Advances

JF - RSC Advances

IS - 20

ER -

Role of interlayer coupling in ultra thin MoS2

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