Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2012Permanent link to this record
http://hdl.handle.net/10754/566030
Metadata
Show full item recordAbstract
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.Publisher
Royal Society of Chemistry (RSC)Journal
RSC Advancesae974a485f413a2113503eed53cd6c53
10.1039/c2ra20132a