First principles studies on the electronic and contact properties of single layer 2H-MoS/1T'-MX heterojunctions.

Constructed in-plane heterojunction contacts between the semiconducting 2H phase (as the channel) and the metallic 1T' phase (as the electrode), two-dimensional (2D) transition metal dichalcogenide (TMD) field-effect transistors (FETs) have received much recent attention because they significantly reduce contact resistance. In this paper, quantum transport simulation is done to study and predict the electronic states and contact properties of the 2H-MoS/1T'-MX (WS, TaSe, NbSe, MoSe, TaS, and NbS) in-plane heterojunctions. It is found that the interfacial states are not obvious and the fluctuation of the average electron density at the 1T'/2H phase boundary is small for all 2H-MoS/1T'-MX heterojunctions.