Defect engineering in two-dimensional materials for photocatalysis: A mini-review of first-principles design

Two-dimensional (2D) materials show great promise for photocatalysis, a key technology for sustainable energy solutions like water splitting. However, optimizing their performance requires precise tuning of their properties. Defect engineering—introducing controlled imperfections—is a powerful strategy to enhance light absorption, charge separation, and active sites in 2D materials. A fundamental understanding of how defects alter electronic structures and reaction mechanisms is essential for rational design, yet it remains a complex challenge.

A mini-review published in Frontiers of Energy by Yiqing Chen, Xiao-Yan Li, and Pengfei Ou from Northwestern University provides a first-principles perspective on defect engineering in 2D photocatalysts. The article systematically explores how computational methods, especially density functional theory (DFT), guide the design of defective 2D systems.

The review categorizes defects by dimensionality—point (e.g., vacancies, dopants), line (e.g., phase boundaries), and planar (e.g., van der Waals heterostructures)—and discusses their distinct impacts on photocatalytic performance. It further summarizes key theoretical descriptors used to evaluate structural stability, electronic and optical properties, and catalytic activity. The authors also highlight the role of machine learning in accelerating material screening and overcoming computational cost barriers, while noting limitations of existing descriptors for complex defect configurations.

This work underscores how first-principles insights and descriptor-based screening can facilitate the targeted design of 2D materials with introduced defects. By clarifying the relationships between defect types, electronic properties, and photocatalytic functions, the review provides a foundational framework for developing efficient photocatalysts. It also points to remaining challenges, including the need for more accurate defect models and enhanced data-driven methods, paving the way for future experimental and computational studies.

Original source:

https://link.springer.com/article/10.1007/s11708-024-0961-5

https://journal.hep.com.cn/fie/EN/10.1007/s11708-024-0961-5

Shareable link:https://rdcu.be/eSrPk

Keywords:

photocatalysis / first-principles / defect engineering / descriptors / two-dimensional materials