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Journal of Computational Electronics

Erschienen in:

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

verfasst von: Seonghyeok Jeon, Mincheol Shin

Erschienen in: Journal of Computational Electronics | Ausgabe 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.

Vorheriger Artikel Special issue on ab initio simulations of electron and phonon transport in nanostructures

Nächster Artikel RSDFT-NEGF transport simulations in realistic nanoscale transistors

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Titel: Efficient device simulations using density functional theory Hamiltonian and non-equilibrium Green’s function: heterostructure mode space method and core charge approximation
verfasst von: Seonghyeok Jeon
Mincheol Shin
Publikationsdatum: 22.05.2023
Verlag: Springer US
Erschienen in: Journal of Computational Electronics / Ausgabe 5/2023
Print ISSN: 1569-8025
Elektronische ISSN: 1572-8137
DOI: https://doi.org/10.1007/s10825-023-02053-5

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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

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