Single-layer GaInTe3: Water-splitting photocatalyst low exciton binding and ultrahigh solar conversion efficiency

• Published in: Vacuum 2025-01, Vol.231, p.113795, Article 113795
• Main Authors: Bao, Jia-Yu, Wen, Si-Hai, Xiang, Yi, Wang, Le-Jun, Rao, Tong-De, Yuan, Wen-Bo, Yang, Chun-Ming, Huang, Mei-Ying, Xie, Yong-Sheng, Wu, Kai, Hu, Lei
• Format: Article
• Language: English
• Subjects: First-principles calculation; GaInTe3; Two-Dimensional material; Water-splitting photocatalyst
• ISSN: 0042-207X
• DOI: 10.1016/j.vacuum.2024.113795

Herein, we analyze the water decomposition possibility of single-layer (SL) GaInTe3 under the −2% to +2 % biaxial strain via first-principles stimulations. Our results find that SL GaInTe3 exhibits effective separation of photogenerated electrons and holes, which is strongly affirmed by the electronic property and the quite loose exciton binding. Furthermore, SL GaInTe3 has a suitable band edge and excellent visible-light capture ability, making it an ideal candidate for solar-assisted water decomposition. In addition, SL GaInTe3 shows a solar-to-hydrogen (STH) conversion of more than 33.0 %, further emphasizing its potential as a highly efficient photocatalyst. In conclusion, SL GaInTe3 has been supported by conclusive evidence as a photocatalytic material with excellent performance, providing new support and encouragement for the development of hydrogen production technology. Moreover, the effective thickness of 2D materials is defined as the largest spreading height of the electron cloud in covalent bonds perpendicular to the 2D atomic plane. •Affirmed by the small exciton binding energy at the −2% to +2 % biaxial strain, single-layer GaInTe3 exhibits effective separation of photogenerated electrons and holes.•Single-layer GaInTe3 extends the optical absorption to the infrared range, and exhibits excellent visible-light capture ability at the −2% to +2 % biaxial strain.•Single-layer GaInTe3 shows a rarely reported solar-to-hydrogen conversion beyond 33.0 % at the −2% to +2 % biaxial strain, which exceeds that of most 2D photocatalysts.•The effective thickness of 2D materials is defined as the largest spreading height of the electron cloud in covalent bonds perpendicular to the 2D atomic plane.