Substrate induced phase transformation of monolayer transition metal dichalcogenides

Using density functional theory calculations, we investigate the effects of a metal substrate on the structural and electronic properties of a monolayer of transition metal dichalcogenide (TMD). We find that a suitable choice of substrate can induce a transformation of the phase of the monolayer from 2H to 1T. We will discuss the impact of the results on some earlier studies of TMD/metal contacts as well as potential applications of our system in catalysis.