Towards a DFT-based layered model for TCAD simulations of MoS2 Donetti, Luca Márquez González, Carlos Navarro Moral, Carlos Medina Bailón, Cristina Padilla De la Torre, José Luis Sampedro Matarín, Carlos Gámiz Pérez, Francisco Jesús Density functional theory MoS2 TCAD Dielectric constant Density of states 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. 2022-10-11T12:10:07Z 2022-10-11T12:10:07Z 2022-08-23 info:eu-repo/semantics/article L. Donetti... [et al.]. Towards a DFT-based layered model for TCAD simulations of MoS2, Solid-State Electronics, Volume 197, 2022, 108437, ISSN 0038-1101, [https://doi.org/10.1016/j.sse.2022.108437] https://hdl.handle.net/10481/77265 10.1016/j.sse.2022.108437 eng info:eu-repo/grantAgreement/EC/H2020/895322 http://creativecommons.org/licenses/by-nc-nd/4.0/ info:eu-repo/semantics/openAccess Attribution-NonCommercial-NoDerivatives 4.0 Internacional Elsevier