A Comparative Study of Electronic Properties of Bulk MoS2 and Its Monolayer Using DFT Technique: Application of Mechanical Strain on MoS2 Monolayer
Read full paper at: http://www.scirp.org/journal/PaperInformation.aspx?PaperID=50633#.VEcehFfHRK0 Author(s) Sohail Ahmad 1 , Sugata Mukherjee 2* Affiliation(s) 1 Department of Physics, Faculty of Science, King Khalid University, Abha, Saudi Arabia . 2 S. N. Bose National Centre for Basic Sciences, Kolkata, India . ABSTRACT Electronic structure calculation of bulk and monolayer MoS 2 has been performed using plane wave pseudopotential method based on density functional theory. The indirect band gap in the bulk MoS 2 was found to be 0.9 eV, whereas in the monolayer-MoS 2 the band gap of 1.57 eV was found to be direct one. The calculated physical parameters of monolayer MoS 2 are found to be very c...