MoXSiN2(X=S, Se, Te)/Metal heterojunction with tunable Schottky barrier height and Fermi level pinning effect by switching electric dipole

• The interfacial dipole can regulate the Schottky barrier height and Fermi level pinning effect of the MoXSiN 2 /Metal heterojunction. • MoXSiN 2 /Metal-based electronic devices exhibit extremely excellent mobility, doping concentration of graphene, and tunneling probability. • MoXSiN 2 /Metal-based optoelectronic devices exhibit distinguished gate voltage and gain. The Schottky barrier at the metal–semiconductor interface plays a crucial role in determining the performance of electronic devices. In this study, we conduct a comprehensive investigation of the electronic properties of MoXSiN 2 (X=S, Se, Te)/Metal heterojunctions using first-principles. A detailed comparison and analysis of the Schottky barrier height (SBH) and Fermi level pinning effect (FLPE) are carried out for configurations in which either the X or N atom of MoXSiN 2 contacts 16 different two-dimensional metals with a wide range of work functions. Notably, it is observed that the interfacial dipole plays a decisive role in regulating the electronic properties of these heterojunctions. Furthermore, the calculated MoXSiN 2 /Metal-based transistors exhibit excellent electronic properties. These findings offer valuable theoretical insights for the experimental design of high-performance MoXSiN 2 /Metal-based electronic and photoelectronic devices.