Theoretical studies on the BC2N monolayers with promising photoelectronic characteristics and remarkable environmental stabilities

In this study, density functional theory calculations were performed to investigate the geometric structures, thermodynamic and mechanical stabilities, electronic, and optical properties of two BC₂N monolayers with honeycomb structure. The computational results demonstrate that the BC₂N monolayers have not only visible-light absorption, but also high reducing capacity of photo-induced electrons and excellent carrier mobility. Also, ab initio molecular dynamics simulations with considering the O₂ and H₂O molecule were carried out, which suggest that the crystal structures of both BC₂N monolayers can be well maintained in the moisture-laden air filled with O₂ molecules at 800 K. Accordingly, these BC₂N monolayers with promising photoelectronic characteristics and environmental stability could be utilized as metal-free visible-light-driven photocatalysts in high-temperature environment with moisture and oxygen, which is worthy of being further investigated in experimental and theoretical studies.