P-type ohmic contacts of MBenes with MoS ₂ for nanodevices and logic circuits

Abstract Based on first-principles calculations and quantum transport simulations, we systematically investigate the possibility of using two-dimensional transition metal borides (MBenes) as electrodes for two-dimensional monolayer MoS 2 via interfacial interactions, band bending, vertical Schottky barrier, tunneling probability, and lateral Schottky barrier. The weak interaction between the functionalized MBenes and MoS 2 results in MoS 2 retaining its original intrinsic properties while significantly reducing the Fermi level pinning effect; this, is perfectly consistent with the revised Schottky–Mott model after considering charge redistribution. Combined with band calculations and device local projection density of states, MoS 2 /TiBO, MoS 2 /TiBF, and MoS 2 /MoBO, either with the vertical hole Schottky barrier or the lateral hole Schottky barrier, are negative, forming p-type ohmic contacts. Our work provides theoretical guidance for constructing high-performance nanodevices and MoS 2 -based logic circuits for large-scale integrated circuits. We demonstrate the outstanding potential of MBenes as electrodes for nanodevices.