In recent time, these two-dimensional (2D) materials have fascinated noteworthy attention because of their distinctive properties and potential functionalities in various fields, including electronics, photonics, and energy storage . Among these 2D materials, transition metal dichalcogenides (TMDs) have appeared as favorable candidates due to their tunable bandgaps, excellent mechanical properties, and high carrier mobility. TMDs consist of a layered structure where transition metal atoms are sandwiched between chalcogen atoms. This layered arrangement gives rise to weak van der Waals (vdW) forces between adjacent layers, making vdW interactions crucial for accurately describing their structural, electronic, and optical properties .