Single crystal perovskite an emerging photocatalytic and storage material: Synthesis to applications via theoretical insight

The utilization of solar energy through artificial photocatalysis has emerged as a potential candidate to tackle the surging energy crisis and staggering environmental pollution. The advancement of novel materials is one of the crucial factors for pushing the real-world application of photocatalytic energy generation, and energy storage. Recently, single crystal perovskites (SCPs) have been the show stopper of the current research arena towards projecting a better platform for fundamental research owing to their inherent properties like the absence of grain boundaries, high charge-carrier-mobility, high carrier lifetime, etc. compared to their respective nanocrystalline, and polycrystalline counterparts. This review highlights the recent progress in the rational design of efficient SCPs for photocatalytic applications. The best possible growth mechanism, best-suited characterization techniques, and properties influencing photocatalysis are explicitly covered. Moreover, the raising stability concerns and strategies adopted to address the issues are also discussed. Most importantly, we have elaborated on the fundamental theoretical understanding of SCPs utilizing various computational methods. Furthermore, this review provides a comprehensive overview of current state-of-the-art works on H2/O2 evolution, CO2 reduction, and energy storage. To conclude, we outlined the critical challenges and envisioned the future roadmap for the further expansion of SCPs in solar energy conversion and storage applications. We hope this review will provide a new pathway for proper understanding and engineering of SCP-based systems for the rapidly expanding research area of clean energy generation and storage domain.