In pursuit of barrierless transition metal dichalcogenides lateral heterojunctions

Two-dimensional materials are expected to become key components for novel applications for not only electronic devices but also for energy storage applications including super capacitors and batteries because of their exotic properties. Fully understanding of most of material properties needs an atomistic description from quantum mechanics. In this respect, we investigated the impact of charge and substitutional atom doping by replacing Mo atoms with either Re or Ta on the electronic transport properties of the hybrid metallic-semiconducting lateral junctions, formed between metallic (1T and 1Td) and semiconducting (2H) phases of MoS₂ by means of first-principles and non-equilibrium Green function formalism based calculations. Our results clearly revealed the strong influence of interface and crystallographic orientation of the metallic phase on the transport properties of these systems. The Schottky barrier height, which is the dominant mechanism for contact resistance, was found to be as large as 0.63 eV and 1.19 eV for holes and electrons, respectively.