Tunable phase stability and contact resistance of monolayer transition metal dichalcogenides contacts with metal

Monolayer transition metal dichalcogenides/metal (MX2/metal) based transistors have been widely studied. However, further development is hindered by the large contact resistance between MX2 and metal contact. In this paper, we demonstrated that interfacial charge transfer between MX2 and metal is the key for tuning contact resistance. With the lattice misfit criterion applied to screen combination of MX2s and metals, it has been found out that both phase stability of MX2 and contact nature between MX2 and metal will be sensitively affected by interfacial charge transfer. Additionally, we have identified seven MX2/metal systems that can potentially form zero Schottky barrier contacts utilizing phase engineering. On base of interfacial charge calculations and contact resistance analysis, we have presented three types of MX2/metal contacts that can be formed with distinguished contact resistance. Our theoretical results not only demonstrate various choice of MX2/metal designs in order to achieve different amounts of interfacial charge transfer as well as manipulate contact resistance, but also shed light on designing ohmic contacts in MX2/metal systems