Abstract
Controllable preparation of two-dimensional MoS2 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 MoS2 films. However, at present, the single crystal MoS2 films prepared by CVD have defects and insufficient sizes. The reason may be that the CVD growth mechanism of MoS2 is still unclear. In this paper, density functional theory (DFT) and molecular dynamics (MD) simulations are used to systematically explore the nucleation mechanism of MoS2 grown on Au (111) surface with molybdenum powder and H2S as precursors. In our theoretical study, some key links of MoS2 nucleation have been clearly displayed, such as deposition of molybdenum, dehydrogenation of H2S, lifting of Mo atoms and so on. This study provides a deep understanding of the nucleation of MoS2 during CVD growth and theoretical basis for the synthesis of various TMDs.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
