The nucleation mechanism of MoS2 on Au(111) surface

Controllable preparation of two-dimensional MoS 2 single crystal thin films is the key to its development and application. Chemical vapor deposition (CVD) is considered one of the most promising methods for large-scale production of 2D MoS 2 films. However, at present, the single crystal MoS 2 films prepared by CVD have defects and insufficient sizes. The reason may be that the CVD growth mechanism of MoS 2 is still unclear. In this paper, density functional theory (DFT) and molecular dynamics (MD) simulations are used to systematically explore the nucleation mechanism of MoS 2 grown on Au (111) surface with molybdenum powder and H 2 S as precursors. In our theoretical study, some key links of MoS 2 nucleation have been clearly displayed, such as deposition of molybdenum, dehydrogenation of H 2 S, lifting of Mo atoms and so on. This study provides a deep understanding of the nucleation of MoS 2 during CVD growth and theoretical basis for the synthesis of various TMDs.