KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/566030
MetadataShow full item record
AbstractThe 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.
CitationCheng, Y., Zhu, Z., & Schwingenschlögl, U. (2012). Role of interlayer coupling in ultra thin MoS2. RSC Advances, 2(20), 7798. doi:10.1039/c2ra20132a
PublisherRoyal Society of Chemistry (RSC)