Defect and Domain-Wall Engineering on GaN Facets for Enhanced Water Splitting and Hydrogen Production

Gallium nitride (GaN) has emerged as a highly promising material for photocatalytic water splitting and hydrogen production, valued for its high charge separation ability and excellent chemical stability. Although its wide band gap limits direct solar absorption, GaN serves as a crucial base material for narrow band gap photocatalysts such as InGaN, that can better utilize the solar spectrum. In this study, we investigate the role of defect and domain wall engineering on polar facets to enhance photocatalytic performance across various GaN surfaces. Using first-principles calculations accelerated by machine learning techniques, we explore how different domain walls and defects influence the electronic and optical properties of GaN.

Our study aims to understand how the interaction between domain walls, defects, and cocatalyst introduction can create synergistic effects that improve charge separation and accelerate reaction kinetics. We seek to identify optimal configurations that enhance water-splitting efficiency in GaN, while also examining the impact of defect geometries on its electronic structure.

This work contributes to a broader effort to leverage defect and domain-wall engineering as a strategy for tuning semiconductor properties, advancing the development of materials for more efficient photocatalytic hydrogen production, with significant implications for clean energy technologies.