Year: 2025
Type: article
Abstract: The non-equilibrium Green's function (NEGF) approach offers a practical framework for simulating various phenomena in mesoscopic systems. As the dimension of electronic devices shrinks to just a few nanometers, the need for new effective-mass based 3D implementations of NEGF has become increasingly apparent. This work extends our previous finite-volume (FV) implementation-originally developed for the self-consistent solution of the Schrödinger and Poisson equations in 2D-into a full 3D NEGF framework. Our implementation begins with exploring a few problems with the common textbook Finite Difference implementations of NEGF. We then concisely demonstrate how FV discretization addresses few key implementation challenges. Importantly, we explain how this type of discretization enables evaluating the self-energies, which account for the effects of reservoirs. The potential applications of this new method are illustrated through two examples. We anticipate that this implementation will be broadly applicable to open quantum systems, especially in cases where a fully three-dimensional domain is essential.
Authors: Vahid Mosallanejad, Kuei-Lin Chiu, Wenjie Dou
Institutions: Westlake University, National Sun Yat-sen University
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
Funder: Westlake University
OpenAlex ID: W4411334667