1. Towards a DFT-based layered model for TCAD simulations of MoS2
- Author
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Donetti, Luca, Márquez González, Carlos, Navarro Moral, Carlos, Medina Bailón, Cristina, Padilla De la Torre, José Luis, Sampedro Matarín, Carlos, and Gámiz Pérez, Francisco Jesús
- Subjects
TCAD ,Density functional theory ,Materials Chemistry ,Dielectric constant ,Density of states ,Electrical and Electronic Engineering ,MoS2 ,Condensed Matter Physics ,Electronic, Optical and Magnetic Materials - 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., H2020-MSCA-IF-2019 Ref. 895322 (EU Horizon 2020 programme), TEC2017-89800-R (Spanish State Research Agency, AEI), Juan de la Cierva Incorporación Fellowship scheme 307 under grant agreement No. IJC2019-040003-I (MICINN/AEI)., P18-RT-4826 (Regional Government of Andalusia), B-TIC-515-UGR18 (University of Granada), CBUA/Universidad de Granada
- Published
- 2022
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