In case of simulation, density functional theory (DFT) has become the method of choice for investigating the properties of TMDs due to its computational efficiency and reasonable accuracy. In DFT calculations, the exchange-correlation (XC) functional plays a critical role as it accounts for the electron-electron interactions that are not explicitly included in the independent electron approximation . However, accurately describing the vdW interactions in TMDs using standard XC functional remains a challenge. Traditional XC functional, such as the local density approximation (LDA) and generalized gradient approximation (GGA), fail to capture the long-range vdW forces accurately, leading to significant deviations in the predicted properties of TMDs .