Abstract
The structural phase transition, electronic structures, and optical properties of MoS2 are investigated at high pressure via first-principles calculations. Among the 12 structures of MoS2 including stable and metastable structures, the 2R1-MoS2 (described by space group P3m1) and the 3Hb-MoS2 (described by space group P63/mmc) are identified as the stable structures. The results of the electronic structures show that the 2R1-MoS2 transforms from semiconductor to metal and the metallicity of the 3Hb-MoS2 increases under pressure. The optical properties of MoS2 are significantly enhanced and red-shifted in the low-energy region with increasing pressure.
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.
