P-type ohmic contacts of MBenes with MoS2 for nanodevices and logic circuits

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 MoS2 via interfacial interactions, band bending, vertical Schottky barrier, tunneling probability, and lateral Schottky barrier. The weak interaction between the functionalized MBenes and MoS2 results in MoS2 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, MoS2/TiBO, MoS2/TiBF, and MoS2/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 MoS2-based logic circuits for large-scale integrated circuits. We demonstrate the outstanding potential of MBenes as electrodes for nanodevices.