Recent Development in MoS2 Through Density Functional Theory

MoS2 is a layer material that exhibits an array of polymorphs and polytypes capable of displaying a wide variety of functional properties. The three different polymorphs, 1T, 2H, 3R-MoS2, and their distorted polytypes, 1T’, 1T”, 1T’”-MoS2 host a variety of exotic and tunable properties. The current chapter chronicles the most prominent density functional theory investigations of structural, electronic, optical, and mechanical properties displayed by MoS2. It also includes a detailed study of exotic properties like ferroelectricity, superconductivity, quantum spin hall effect, semiconductor-to-metallic transitions, etc.