This study aims to fill this gap by performing a comprehensive assessment of different XC functionals for the accurate description of vdW interactions in AB2 TMD materials (A = Mo, W; B = S, Se, Te). The evaluation will consider both spin-orbit coupling (SOC) and non-SOC cases to assess the influence of relativistic effects on the predicted properties . By understanding the strengths and limitations of various XC functionals in capturing the vdW interactions in TMD materials, this research will provide valuable insights for designing and predicting the properties of TMD-based devices. Additionally, it will contribute to the development of improved theoretical methods for accurately describing the unique characteristics of 2D materials.