Abstract
The structural, electronic, vibrational and thermodynamic calculations were performed on one of the transition metal dichalcogenides such as molybdenum disulphide named bulk 2H-MoS2, single layer 2H-MoS2 and 3R-MoS2 systems. The dispersion corrected density functional theory (DFT-D) has been employed for polytype layered 2H-MoS2 and 3R-MoS2 morphologies. It is found that the electronic band gap in single layer 2H-MoS2 (1.658 eV) structure is found to be higher than that of bulk 2H-MoS2 (0.861 eV). The electronic band gap (1.416 eV) of 3R-MoS2 is found to be lesser than that of single layer 2H-MoS2 but greater than that of bulk 2H-MoS2. The vibrational properties were also performed using the supercell approach and calculated modes of vibration demonstrate an excellent agreement with available experimental results. In addition, thermodynamic potentials and specific heat at constant volume were also calculated on the basis of harmonic approximation to investigate their dependence on temperature.
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 callMore From: Physica E: Low-dimensional Systems and Nanostructures
Disclaimer: 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.
