Towards a DFT-based layered model for TCAD simulations of MoS2

Abstract

In this work, we employ the results of atomistic DFT calculation to extract useful parameters for the simulation of few-layers MoS2 structures with traditional TCAD tools. In particular, we focus on the charge distribution, which allows us to obtain a layered model for the dielectric constant, and on the effective densities of states in the conduction and valence bands taking into account the full 2D density of states. Using this model, we compute the capacitance of a metal–oxide–semiconductor structure and compare it to the one obtained employing a uniform model with averaged effective parameters.