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Journal of Computational Electronics

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22-05-2023

Efficient device simulations using density functional theory Hamiltonian and non-equilibrium Green’s function: heterostructure mode space method and core charge approximation

Authors: Seonghyeok Jeon, Mincheol Shin

Published in: Journal of Computational Electronics | Issue 5/2023

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Abstract

An efficient device simulation methodology utilizing the density functional theory Hamiltonian and non-equilibrium Green’s function is presented in this work. Its main feature is combining the heterostructure mode space method and the core charge approximation (CCA) to efficiently and robustly treat inhomogeneous devices. The heterostructure mode space method can generate an effective Hamiltonian of much smaller size for arbitrary irregular or heterostructures, enabling order-of-magnitudes faster calculations without loss of accuracy in a practical sense. The CCA provides a physical background for removing the ambiguity associated with the commonly-used effective charge approximation, enabling robust handling of defect or interface states. Four examples of Si nanowire field-effect transistors (FETs), GaSb/InAs nanowire heterojunctions, InAs nanowire tunneling FETs with defects, and \(\hbox {NiSi}_{2}/\hbox {Si}/\hbox {NiSi}_{2}\) Schottky barrier FETs are used for demonstration.

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Title: Efficient device simulations using density functional theory Hamiltonian and non-equilibrium Green’s function: heterostructure mode space method and core charge approximation
Authors: Seonghyeok Jeon
Mincheol Shin
Publication date: 22-05-2023
Publisher: Springer US
Published in: Journal of Computational Electronics / Issue 5/2023
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-023-02053-5

Open Access

Multi-scale simulations of two dimensional material based devices: the NanoTCAD ViDES suite

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Efficient device simulations using density functional theory Hamiltonian and non-equilibrium Green’s function: heterostructure mode space method and core charge approximation

Abstract

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Numerical simulation of a mixed-halide perovskite solar cell using doping gradient

Low-frequency noise performance of a molybdenum ditelluride double-gate MOSFET

Microwave properties of a double wire array

Modeling of inversion layer capacitance of III-V double gate MOSFETs using a neural network-based regression technique

3D modeling of feature-scale fluorocarbon plasma etching in silica

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