In:
CrystEngComm, Royal Society of Chemistry (RSC), Vol. 25, No. 48 ( 2023), p. 6685-6696
Abstract:
The solution to the issue of energy scarcity lies in the search for an effective photocatalyst. In this study, the monolayers β-AsP and SiC are selected to build a heterostructure as an efficient photocatalyst and its geometric structure and stability, electronic properties, interfacial charge transfer, band edge alignment, optical absorption and solar-to-hydrogen energy conversion efficiency, biaxial strain engineering for band gap and optical adsorption, and the driving force for photocatalytic water splitting are explored systematically using first-principles calculations. The results show that the β-AsP/SiC heterostructure is a semiconductor with a direct band gap of 1.65 eV, and the charge transfer path conforms to a direct Z-scheme mechanism, which can effectively suppress the recombination of photogenerated electron–hole and improve the catalytic efficiency. The β-AsP/SiC heterostructure possesses fascinating band edge position to induce water splitting. Moreover, the optical absorption of the heterostructure is better than that of its monolayer materials, and the solar-to-hydrogen efficiency can reach 5.9%. The effect of biaxial strain on the electronic structure and optical absorption properties is discussed. Furthermore, the analysis of Gibbs free energy confirms that the β-AsP/SiC heterostructure can spontaneously carry out the redox reaction of water splitting in an alkaline environment. Therefore, we believe that the β-AsP/SiC heterostructure provides an effective reference value for the development of efficient photocatalysts.
Type of Medium:
Online Resource
ISSN:
1466-8033
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2023
detail.hit.zdb_id:
2025075-7
