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| Dataset | FZJ-2026-05458 |
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2026
Jülich DATA
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Please use a persistent id in citations: doi:10.26165/JUELICH-DATA/8WA9I7
Abstract: The corresponding git repository can be found at: https://iffgit.fz-juelich.de/pgi-7/band-alignment-calculations This repository contains the numerical model used to calculate the equilibrium and bias-dependent electrostatic potential, electric field, charge density, and conduction/valence band profiles across arbitrarily complex, multi-layer (metal–insulator–semiconductor) heterostructures. The model self-consistently solves the Poisson equation as a two-point boundary value problem (BVP), including: Position-dependent doping/trap concentrations, permittivities, effective masses, and electron affinities across an arbitrary number of layers. A Gaussian-distributed trap density of states (DOS) per material, with configurable mean depth, standard deviation, and relative weight for multiple trap species. Fermi–Dirac occupation statistics (with spin degeneracy for donor-like traps) for both trapped charge and free carriers in the conduction band (parabolic band approximation). Externally applied bias, including additional voltage-drop terms to capture non-ideal voltage division across the stack (e.g., due to interface dipoles or series resistances). The output of the model is the spatial profile of the conduction and valence band edges, which can be used to interpret band alignment, barrier formation, and accumulation/depletion behavior at oxide interfaces relevant to resistive-switching (memristive) devices.
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