Charge localization in optoelectronic and photocatalytic applications: Computational perspective

Journal article, 2025

Charge localization is an important phenomenon that influences various material properties, including excited-state energetics, charge transport, catalytic activity, and recombination. As such, it has significant implications for optoelectronic and photocatalytic applications. In this Perspective, we begin by addressing the methodological challenges associated with modeling localized charges, highlighting their complexity and the need for accurate computational approaches. We then discuss how charge localization impacts the performance of solar cells and photocatalysts, providing specific examples to illustrate these effects. Connections between theoretical predictions and experimental observations are explored to underline the importance of integrating modeling and experiments. Finally, we outline future research directions, emphasizing the development of advanced methods to better capture localized charge behavior and its role in materials design.