2017/07/31 by Xiangying Su, Hong‐Ling Cui, Hongling Cui +4
Materials Science · Engineering · #2D Materials and Applications #MXene and MAX Phase Materials #Molecular Junctions and Nanostructures
paper · doi:10.1142/s0217984917502293
In this paper, the geometric and electronic structure of MoS 2 monolayer (ML) adsorbed on SiO 2 (0001) surface were studied by using density functional theory calculations. The calculated interfacial binding energy shows that the MoS 2 /SiO 2 hybrid system is stable. MoS 2 ML is bound to the SiO 2 surface with a big interlayer spacing and no covalent bonds form at the interface. The study of the density of states and the charge transfer indicates that the interaction between MoS 2 ML and the SiO 2 substrate is very weak. As a result, the electronic properties of MoS 2 ML are almost not affected by the SiO 2 substrate. This work will be beneficial to the design of MoS 2 ML-based devices where a substrate is needed.