TY - JOUR
T1 - Theoretical study on vertical B2CSe/Mg(OH)2 van der Waals heterostructures with high solar-to-hydrogen efficiency
AU - Opoku, Francis
AU - Agorku, Eric Selorm
AU - Oppong, Samuel Osei Bonsu
AU - Kwaansa-Ansah, Edward Ebow
AU - Asare-Donkor, Noah Kyame
AU - Govender, Penny Poomani
N1 - Publisher Copyright:
© 2025 The Royal Society of Chemistry.
PY - 2025
Y1 - 2025
N2 - The search for efficient and stable photocatalysts for solar-driven water splitting remains a critical challenge in renewable energy research. In this study, the B2CSe/Mg(OH)2 van der Waals heterostructure (vdWH) was investigated as a promising candidate using first-principles simulations. The heterostructure demonstrated exceptional thermal, kinetic, and mechanical stability, as confirmed through ab initio molecular dynamics, phonon dispersion, and mechanical property analyses. The B2CSe/Mg(OH)2 vdWH exhibited a reduced indirect bandgap compared to the Mg(OH)2 monolayer, facilitating efficient photogenerated electron-hole pair separation. A type-II band alignment, supported by charge density difference, electronic structure, and built-in electric field analyses, further enhanced redox capacity and carrier separation efficiency. The heterostructure achieved a remarkable solar-to-hydrogen (STH) conversion efficiency of 34.58%, outperforming many existing systems, and demonstrated strong optical absorption across the visible light spectrum. Strain engineering revealed the potential for adaptive photocatalyst design, with compressive strain inducing a transition from type-II to type-I band alignment and tensile strain effectively redshifting the absorption edge to harness a broader range of solar energy. This tunability allows for precise control over the electronic and optical properties of the heterostructure, enabling optimization for specific photocatalytic applications. A potential drop of 8.06 eV across the interface and a charge transfer of 0.0045 electrons from Mg(OH)2 to B2CSe further enhanced the heterostructure's photocatalytic potential. These findings not only highlight the B2CSe/Mg(OH)2 vdWH as a highly efficient and stable photocatalyst for overall water splitting but also underscore the transformative role of strain engineering in designing adaptive photocatalysts. This approach offers a promising pathway for advancing solar energy utilization and hydrogen production, paving the way for next-generation renewable energy technologies.
AB - The search for efficient and stable photocatalysts for solar-driven water splitting remains a critical challenge in renewable energy research. In this study, the B2CSe/Mg(OH)2 van der Waals heterostructure (vdWH) was investigated as a promising candidate using first-principles simulations. The heterostructure demonstrated exceptional thermal, kinetic, and mechanical stability, as confirmed through ab initio molecular dynamics, phonon dispersion, and mechanical property analyses. The B2CSe/Mg(OH)2 vdWH exhibited a reduced indirect bandgap compared to the Mg(OH)2 monolayer, facilitating efficient photogenerated electron-hole pair separation. A type-II band alignment, supported by charge density difference, electronic structure, and built-in electric field analyses, further enhanced redox capacity and carrier separation efficiency. The heterostructure achieved a remarkable solar-to-hydrogen (STH) conversion efficiency of 34.58%, outperforming many existing systems, and demonstrated strong optical absorption across the visible light spectrum. Strain engineering revealed the potential for adaptive photocatalyst design, with compressive strain inducing a transition from type-II to type-I band alignment and tensile strain effectively redshifting the absorption edge to harness a broader range of solar energy. This tunability allows for precise control over the electronic and optical properties of the heterostructure, enabling optimization for specific photocatalytic applications. A potential drop of 8.06 eV across the interface and a charge transfer of 0.0045 electrons from Mg(OH)2 to B2CSe further enhanced the heterostructure's photocatalytic potential. These findings not only highlight the B2CSe/Mg(OH)2 vdWH as a highly efficient and stable photocatalyst for overall water splitting but also underscore the transformative role of strain engineering in designing adaptive photocatalysts. This approach offers a promising pathway for advancing solar energy utilization and hydrogen production, paving the way for next-generation renewable energy technologies.
UR - http://www.scopus.com/inward/record.url?scp=105002121870&partnerID=8YFLogxK
U2 - 10.1039/d5nj00757g
DO - 10.1039/d5nj00757g
M3 - Article
AN - SCOPUS:105002121870
SN - 1144-0546
JO - New Journal of Chemistry
JF - New Journal of Chemistry
ER -
