Abstract
Realizing low contact resistance at source/drain is one of the key challenges for obtaining high ON-current in 2D (two dimensional)-material channel based Metal-Oxide-Semiconductor transistors. In order to form ultra-low resistance contacts, the experimental techniques which involve inducing local metallic phases in the usual semiconducting MoS2 crystal, have attracted much attention. Howbeit, the density functional theory (DFT) based atomistic modeling of metal-2D material interface is important to get insights on the charge transfer through such systems, which is difficult to access by experiments. Though numerous studies have been reported for various semiconducting MoS2-metal interfaces, no such work exists for phase-engineered MoS2. In this work, firs twe compare the Schottky barrier height of both the systems, by analysing their electronic structures obtained via the DFT calculations. Next we propose a novel asymmetric Au-MoS2-Au atomistic model to assess the carrier transport and estimate the resistances offered by such hetero interfaces using non equilibrium Green's function (NEGF) formalism. Our study reveals almost a three-fold decrease in the resistance of the Au-1T'-Au device compared to that of the Au-2H-Au one.