First principles study of structural, vibrational and electronic properties of graphene-like MX2 (M=Mo, Nb, W, Ta; X=S, Se, Te) monolayers

Using first principles calculations, we investigate the structural, vibrational and electronic structures of the monolayer graphene-like transition-metal dichalcogenide (MX2) sheets. We find the lattice parameters and stabilities of the MX2 sheets are mainly determined by the chalcogen atoms, while the electronic properties depend on the metal atoms. The NbS2 and TaS2 sheets have comparable energetic stabilities to the synthesized MoS2 and WS2 ones. The molybdenum and tungsten dichalcogenide (MoX2 and WX2) sheets have similar lattice parameters, vibrational modes, and electronic structures. These analogies also exist between the niobium and tantalum dichalcogenide (NbX2 and TaX2) sheets. However, the NbX2 and TaX2 sheets are metals, while the MoX2 and WX2 ones are semiconductors with direct-band gaps. When the Nb and Ta atoms are doped into the MoS2 and WS2 sheets, a semiconductor-to-metal transition occurs. Comparing to the bulk compounds, these monolayer sheets have similar structural parameters and properties, but their vibrational and electronic properties are varied and have special characteristics. Our results suggest that the graphene-like MX2 sheets have potential applications in nano-electronics and nano-devices. (C) 2011 Elsevier B.V. All rights reserved.