@misc{10481/77265,
year = {2022},
month = {8},
url = {https://hdl.handle.net/10481/77265},
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.},
organization = {H2020-MSCA-IF-2019 Ref. 895322 (EU Horizon 2020 programme)},
organization = {TEC2017-89800-R (Spanish State Research Agency, AEI)},
organization = {Juan de la
Cierva Incorporación Fellowship scheme 307 under grant agreement No.
IJC2019-040003-I (MICINN/AEI).},
organization = {P18-RT-4826 (Regional Government
of Andalusia)},
organization = {B-TIC-515-UGR18 (University of Granada)},
organization = {CBUA/Universidad de Granada},
publisher = {Elsevier},
keywords = {Density functional theory},
keywords = {MoS2},
keywords = {TCAD},
keywords = {Dielectric constant},
keywords = {Density of states},
title = {Towards a DFT-based layered model for TCAD simulations of MoS2},
doi = {10.1016/j.sse.2022.108437},
author = {Donetti, Luca and Márquez González, Carlos and Navarro Moral, Carlos and Medina Bailón, Cristina and Padilla De la Torre, José Luis and Sampedro Matarín, Carlos and Gámiz Pérez, Francisco Jesús},
}