First-principles study of electron transport through phase-engineered Au - Mo Te2contacts

We study from first principles the electrical characteristics of contacts between molybdenum ditelluride (MoTe₂) and gold (Au), to understand the properties of closely related phase-engineered contacts, recently fabricated experimentally. In agreement with recent experiments, we find that while the Au|1 T'-MeTe₂contact is Ohmic, the Au|2H-MoTe₂contact exhibits a distinct Schottky-like behavior. These results suggest that the van der Waals gap at the Au|1 T'-MoTe₂interface has a negligible impact on the electrical characteristics of these phase-engineered devices.