Developing a Multi-Scale Computational Framework for Domain-Wall Motion in Wide-Bandgap Nitrides

Domain walls in wide-bandgap nitrides govern key aspects of their switching dynamics, charge transport, and optoelectronic functionalities, yet a microscopic understanding of these coupled effects remains limited.

We develop a multi-scale modeling framework that integrates the Landau–Khalatnikov formalism with microscopic input from first-principles calculations to describe domain-wall dynamics. The simulations capture distinct dynamic regimes and reveal how defect-induced pinning and electrostatic boundary conditions govern wall motion and polarization reversal at the atomic scale.

This framework provides microscopic insight into field-driven domain evolution in wide-bandgap ferroelectric nitrides and guides the design of next-generation nitride-based ferroelectric devices.