Computational analysis of doped (10, 0) MoS2 ANR metal junction by Schottky Barrier height modulation

In this work, we have experimented the effect of substitution in MoS2 armchair nanoribbon (ANR) metal junction. Ab-initio calculations and Non equilibrium Green's function (NEGF) simulation methodologies are used here. Various contact metals like Titanium (Ti), Chromium (Cr), Aluminum (Al) and Silver (Ag) are used for our experimentation. Important electronic properties like bandgaps, carrier effective masses and variation of work function variations were calculated with help of Density Functional Theory (DFT). Further with the Schottky-Mott formula we evaluated the Schottky barriers and the currents is measured with NEGF calculations. Experimental results gives further scope of improvement of current with modulation of Schottky barrier height when proper substitution and contact material combination is used.