To demonstrate different aspects of the TMD materials, this work is paying attention to providing a concrete and depth description of their heterostructures, by introducing knowledge of TMD heterostructures and key Anderson’s rule for the band alignment. The construction of heterostructures of TMD materials is also an important parameter for their significant uses, therefore, strategies to construct 2D TMD heterostructures are also incorporated in this work, by providing the discussions on 0D–2D, 1D−2D, and 2D−2D heterostructures. Moreover, a general description of crucial band alignment in TMD heterostructures is also accommodated. In addition to these, a complete segment discussion on vertical heterostructures is also provided including matching lattice heterostructures, strain minimize approach, individual (or single) layer heterostructures, Janus monolayer 2D TMDs, layer restacked heterostructures, and vertically aligned heterostructures experimental studies. Moreover, a complete section discussion is also paid to lateral heterostructures including key topic descriptions, Edge epitaxy, lithographic pattering approach, bandgap engineering of LHs, and composition-dependent band alignment in LHs. In the end, a description of mixed lateral and vertical hybrid structures is also incorporated into this work.