cond-mat.mtrl-sciSep 2, 2026

Physics-Informed Neural Network Surrogate for Oxygen Vacancy Dynamics in epitaxial SrTiO3\mathrm{SrTiO_3} on Si memristors via Dynamic Spectral Optimization

Authors: Rodion Podorozhny, Nikoleta Theodoropoulou, Jelena Tešić

Organizations: Dept. of Computer Science, Texas State University, San Marcos, TX, USA · Dept. of Physics, Texas State University, San Marcos, TX, USA

Abstract

Physics-informed neural networks (PINNs) offer a promising framework for modeling semiconductor devices, yet standard architectures struggle with severe numerical stiffness and multiscale spatial discrepancies inherent to oxide heterostructures. Here, we demonstrate a cascaded PINN architecture coupled with a custom second-order Chebyshev second kind polynomial spectral optimizer (DSO V2 Hybrid) to model ion-electronic drift-diffusion transport in Pt/SrTiO3_3/Si memristive heterostructures across a 20 nm STO film on a 380 μμm Si substrate. By isolating potential, carrier density, and vacancy transport into four sequentially trained sub-neural-networks, our model circumvents condition numbers exceeding 101610^{16} without operator splitting. The trained surrogate reproduces experimental conductive-AFM current-voltage hysteresis (R2>0.96R^2 > 0.96) while ensuring strict Poisson consistency across continuous space. Compared to conventional finite-element solvers (e.g., COMSOL), the PINN surrogate enables differentiable inverse parameter estimation and linear time inference.

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