Previous studies have investigated the electronic and structural properties of TMDs using DFT calculations. Chen et al. (2015) performed a comprehensive study on the band structures and optical properties of MoS2, MoSe2, WS2, and WSe2 using GGA functionals and found that GGA fails to reproduce the experimentally observed bandgaps accurately. They also noted the importance of including vdW interactions for an accurate description of the layered structure of TMDs. Singh et al. (2017) employed the vdW-DF method to study the structural and electronic properties of TMD monolayers and found improved agreement with experimental data, particularly for the interlayer spacing and binding energy .