In VASP calculations, direct band gap on MoS2 ML nanosheet shifts to a different k point with the change in supercell symmetry. Could you kindly help?

Dear VASP user community, Greetings. Please find the Band.pptx file attached herewith. In our VASP calculations, MoS2 monolayer nanosheet shows a direct band gap of 1.66 eV at the k-point, K...

02 February 2015 5,885 11 View