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By using an in-house nonequilibrium Green&#x2019;s function (NEGF)-based ab initio simulator, we investigate the physical mechanisms driving the Sb(   ${01}\overline {{1}}{2}$   )&#x2013;MoS2 system to exhibit the lowest reported contact resistance,    ${R}_{C}={42} \Omega \cdot \mu \text{m}$   , to the 2-D semiconductor MoS2. We can find that the transport from the hybridized bands in the Sb&#x2013;MoS2 heterojunction is quite ineffective and that the back-gate-induced doping of MoS2 in the contact region is crucial to explain the experiments. In fact, by accounting in our ab initio simulations for the presence of a back gate according to the experiments, it is possible to match the band structure of the MoS2 in the Sb&#x2013;MoS2 heterojunction with that of the external MoS2 layer, which drastically increases the electronic transmission throughout the contact, and ultimately pushes    ${R}_{C}$    close to the quantum limit. Furthermore, we extend the applicability of our previously demonstrated simulation methodology and thus investigate a field-effect transistors (FETs)-like device including an ab initio description of the carrier injection at the Sb&#x2013;MoS2 contact.

Reinterpreting Low Resistance in Sb–MoS 2 Ohmic Contacts by Means of Ab Initio Transport Simulations