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Issue 20, 2012
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Role of interlayer coupling in ultra thin MoS2

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The effects of interlayer coupling on the vibrational and electronic properties of ultra thin MoS2 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 MoS2 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.

Graphical abstract: Role of interlayer coupling in ultra thin MoS2

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Article information

23 Jan 2012
16 Jun 2012
First published
21 Jun 2012

RSC Adv., 2012,2, 7798-7802
Article type

Role of interlayer coupling in ultra thin MoS2

Y. Cheng, Z. Zhu and U. Schwingenschlögl, RSC Adv., 2012, 2, 7798
DOI: 10.1039/C2RA20132A

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