Phase transitions and optical properties of the semiconducting and metallic phases of single-layer MoS2

摘要

We report density functional theory calculations for single layer MoS2 in its 2H, semiconducting and 1T metallic phases in order to understand the relative stability of these two phases and transition between them in the presence of adsorbed lithium atoms and under compressive strain. We have determined the diffusion barriers between the two phases and demonstrate how the presence of Li adatoms or strain can significantly reduce these barriers. We show that the 2H and 1T structures have the same energy under 15% biaxial, compressive strain. This is the same strain value posited by Lin et al (2014 Nat. Nanotechnology 9 391-396) for their intermediate a phase. Calculations of the 1T and 2H permittivity and electron energy loss spectrum are also performed and characterized.