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

Two-dimensional (2D) materials have emerged as a significant class of materials promising for photocatalysis, and defect engineering offers an effective route for enhancing their photocatalytic performance. In this mini-review, a first-principles design perspective on defect engineering in 2D materials for photocatalysis is provided. Various types of defects in 2D materials, spanning point, line, and planar defects are explored, and their influence on the intrinsic properties and photocatalytic efficacy of these materials is highlighted. Additionally, the use of theoretical descriptors to characterize the stability, electronic, optical, and catalytic properties of 2D defective systems is summarized. Central to the discussion is the understanding of electronic structure, optical properties, and reaction mechanisms to inform the rational design of photocatalysts based on 2D materials for enhanced photocatalytic performance. This mini-review aims to provide insights into the computational design of 2D defect systems tailored for efficient photocatalytic applications.