Structural, Mechanical, and Electronic Properties of In-Plane 1T/2H-MoS2, 2H-MoS2, and 3R-MoS2

Molybdenum disulfide (MoS2) belongs to the family of transition metal dichalcogenides (TMDCs) and exhibits a rich collection of polytypes including 2H-MoS2, 1T-MoS2, 1T/2H heterostructures, as well as 3R-MoS2. Irrespective of the different geometrical arrangements, MoS2 polymorphs show exceptional physical and chemical properties including electronic conductivity and mechanical stability suitable for most demanding energy conversion and storage, optoelectronics and photonics applications. Also, the availability of number of polymorphs allows the tuning of the properties by changing its geometrical arrangements. Starting from the structure and stability, this chapter discusses the electronic and mechanical properties of different phases of MoS2 from both theoretical and experimental perspectives.