Modeling and Monte Carlo simulation on light transmission, absorption, and photoelectric conversion in core-shell nanoparticles for photocatalysis

• Published in: Physica. B, Condensed matter Condensed matter, 2023-10, Vol.666, p.415123, Article 415123
• Main Authors: Wang, Yixuan, Bu, Yanyan, Wang, Xiangfu
• Format: Article
• Language: English
• Subjects: Core-shell structure; Monte Carlo method; Photocatalysis; Photoelectric conversion; Up-conversion
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2023.415123

Up-conversion core-shell nanostructures have been reported to be an effective way to enhance photocatalytic performance. However, the processes of photon transport and conversion utilization between core-shell structures have not been clarified, which limits the design and selection of shell materials for optimal photocatalytic activity. In this work, the model of light transmission, absorption, and photoelectric conversion in core-shell nanoparticles are established. By integrating the Monte Carlo method with fast stochastic algorithms, a new algorithm is designed to comprehensively simulate the main processes of photocatalysis in core-shell nanoparticles. The simulation results indicate that among the traditional semiconductor materials, CdS demonstrates superior photocatalytic efficiency as the shell material with an optimal thickness. Additionally, the incorporation of a SiO2 layer between the core and CdS results in a further increase in photocatalytic efficiency, reaching up to 77.6%. •Photoelectric conversion in core-shell nanoparticles is simulated.•A core-shell structure with high photocatalytic activity is designed.•11nm thick CdS is the best choice as the shell material among general materials.•Adding a SiO2 layer between core and shell further raises photocatalytic activity.•The difficulties of related studies are overcome.