GaSe/YAlS3: A type-II van der Waals heterostructure with ultrahigh solar-to-hydrogen efficiency for photocatalytic water splitting

• Published in: International journal of hydrogen energy 2024-02, Vol.55, p.1254-1264
• Main Authors: Li, Pei-Yue, Yuan, Jun-Hui, Wang, Jiafu, Wang, Yuan, Zhang, Pan
• Format: Article
• Language: English
• Subjects: First-principles calculations; Intrinsic electric field; Photocatalytic water splitting; Solar-to-hydrogen; Two-dimensional materials
• ISSN: 0360-3199; 1879-3487
• DOI: 10.1016/j.ijhydene.2023.11.172

Photocatalytic water splitting, a process aimed at hydrogen production, is considered a pivotal clean energy sources to achieve environmental friendliness and high energy efficiency in the future. The crux of achieving this objective lies in the design of stable and efficient catalysts. Herein, we proposed a novel type-II band alignment GaSe/YAlS3 van der Waals heterostructure with robust stability for photocatalytic water splitting. The intrinsic electric field of YAlS3 monolayer can break the requirement of band gap (>1.23 eV) in traditional photocatalytic water splitting theory and significantly enhancing the utilization of solar energy. Encouragingly, compared to individual monolayers GaSe or YAlS3, the optical absorption coefficients of the GaSe/YAlS3 heterostructure are significantly improved and the corrected solar-to-hydrogen (STH) efficiency is improved by 406% and 132%, respectively, reaching an impressive 29.73% efficiency. Furthermore, the heterostructure demonstrates exceptional overall water splitting performance across a broad pH range and maintains a consistently high STH efficiency (25.41%∼34.71%) under a wide range biaxial strain (−6%–5%). In addition, the designed GaSe/YAlS3 heterostructure showcases enhanced absorption of visible as well as partial absorption of infrared light for photocatalytic water splitting. These compelling findings unequivocally establish GaSe/YAlS3 heterostructure as an excellent and promising candidate for photocatalytic water splitting. [Display omitted] •The GaSe/YAlS3 heterostructure is a stable type-II van der Waals semiconductor with large intrinsic electric field.•The GaSe/YAlS3 heterostructure has a high STH efficiency of 29.73% and can be further enhanced by biaxial tensile strain.•The optical absorption intensity of GaSe/YAlS3 heterostructure has greatly enhanced in infrared and visible light range.•The GaSe/YAlS3 heterostructure is a promising water-splitting photocatalyst.