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

•We perform DFT calculations of few-layer MoS2.We model the numerical results with a simple layered model and extract the dielectric constant of the different layers.We compute the effective densities of states of conduction and valence band and the corresponding dependence on temperature, showing an intermediate 2D/3D behavior.We implement the layered MoS2 model and perform TCAD CV simulations.