The mechanical, electronic and photocatalytic properties of two novel BCN monolayer

• Published in: Journal of materials research Vol. 38; no. 12; pp. 3048 - 3058
• Main Authors: Chen, Xiaowei, Lin, Jiahe, Lin, Qiubao, Li, Renquan, He, Hongsheng
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 28.06.2023; Springer Nature B.V
• Subjects: Applied and Technical Physics; Biomaterials; Carrier recombination; Catalytic activity; Chemistry and Materials Science; Compressive properties; Current carriers; Electronic structure; Energy gap; Inorganic Chemistry; Materials Engineering; Materials research; Materials Science; Mechanical properties; Monolayers; Nanotechnology; Photocatalysis; Tensile strain; Water splitting; Two-dimensional material; First-principle calculation; Photocatalysts
• ISSN: 0884-2914; 2044-5326
• DOI: 10.1557/s43578-023-01025-6

We predicted two novel BCN monolayers with fantastic mechanical properties and high photocatalytic activity for overall water splitting. Both BCN-1 and BCN-2 monolayers demonstrate excellent mechanical flexibility under tensile strain. The electronic structure calculation suggests that both the BCN-1 and BCN-2 monolayer are indirect bandgap semiconductors, with bandgaps of 3.56 and 2.76 eV, respectively. The BCN-2 monolayer meets the strict electronic structure requirements for ideal photocatalytic overall water splitting. The drastically different mobility of electron and hole may significantly reduce the charge-carrier recombination rate, and thus increase the photocatalytic activity. Additionally, the BCN-2 monolayer exhibits a high solar-to-hydrogen efficiency of ~ 14% for photocatalytic water splitting under − 5% compressive strain. Hence, the proposed BCN-2 monolayer is a promising candidate for semiconductor photocatalysts, while the BCN-1 shows potential as a material for nanomechanical devices. Graphical abstract