In this study, we aim to evaluate and assess the performance of different exchange-correlation functionals to accurately describe the vdW interactions in TMD materials with the chemical formula AB 2 , where A represents transition metals like Mo and W, and B represents chalcogens such as S, Se, and Te. We will focus on the electronic, structural, and phonon properties of these TMDs using DFT simulations. By comparing the results obtained from various XC functionals, including both standard and vdW-inclusive methods, we seek to identify the most suitable functional for accurately predicting the properties of these materials.