Searching for novel and high-performance two-dimensional (2D) materials is an important task for photocatalytic applications. Although multinary compounds exhibit more diversity in structure and properties in comparison to binary 2D materials, they are comparatively under-studied. Herein, using a machine-learning (ML) technique and high-throughput screening, we develop an efficient approach to accurately predict 2D multicomponent photocatalysts. Over 4000 monolayers are examined, and 75 multinary compounds are identified for photocatalytic applications. Considering our predictions, we find that the ternary and quaternary compounds A2P2X6 and ABP2X6 with A = Cu/Zn/Ge/Ag/Cd, B = Ga/In/Bi, and X = S/Se exhibit superior properties, making them promising candidates for overall water splitting. Thus, our work provides an efficient way to explore novel photocatalysts, which could stimulate further theoretical and experimental investigations on 2D multinary compounds for application in photocatalytic water splitting.

Discovery of Two-Dimensional Multinary Component Photocatalysts Accelerated by Machine Learning.

Effect of surface defect states on Zn(1−x)CdxS for enhanced photocatalytic hydrogen evolution

First-principles study on photocatalytic properties of janus monolayer MoSi2N2P2 and MoSi2P2As2

Effect of Surface Defect States on Zn(1-X)Cdxs for Enhanced Photocatalytic Hydrogen Evolution

Two-dimensional materials promise great potential for photochemical water splitting due to the abundant active sites and large surface area, but few of the known materials meet the rigorous requirements. In this work, we systematically investigate structural, electronic, and optical properties of an experimentally unexplored 2D material, i.e., gold telluride iodide (AuTeI) monolayer using density functional theory and Bethe–Salpeter equation approaches. Bulk AuTeI is a layered material and was realized in experiments a few decades ago. However, its bandgap is relatively small for water splitting. We find the exfoliation of monolayer AuTeI from the bulk phase is highly favorable, and 2D AuTeI is dynamically stable. The bandgap of 2D AuTeI becomes larger due to the quantum confinement effect. Importantly, the edge positions of the conduction band minimum and valence band maximum of 2D AuTeI perfectly fit the water oxidation and reduction potentials, enabling it a promising photocatalyst for water splitting. Additionally, the exciton binding energy of 2D AuTeI is calculated to be 0.35 eV, suggesting efficient electron-hole separation. Our results highlight a new and experimentally accessible 2D material for potential application in photocatalytic water splitting.

https://www.mdpi.com/2079-4991/12/11/1915/pdf?version=1654576493

Zhanying Yang

Papers

Versatile Gold Telluride Iodide Monolayer as a Potential Photocatalyst for Water Splitting