Theoretical studies on the BC2N monolayers with promising photoelectronic characteristics and remarkable environmental stabilities. Issue 6 (29th November 2019)

• Record Type: Journal Article
• Authors: Xu, Chengcheng; Huang, Xinyue; Xu, Xin; Zhang, Xiao; Zhang, Haijun
• Is Part Of: International journal of quantum chemistry. Volume 120:Issue 6(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2019-11-29
• Subjects: absorption -- carrier mobility -- environmental stability -- photocatalyst -- thermodynamic stability; Quantum chemistry -- Periodicals; 541.28
• DOI: 10.1002/qua.26120
• Languages: English
• ISSNs: 0020-7608

Abstract

Abstract: In this study, density functional theory calculations were performed to investigate the geometric structures, thermodynamic and mechanical stabilities, electronic, and optical properties of two BC2 N monolayers with honeycomb structure. The computational results demonstrate that the BC2 N 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 H2 O molecule were carried out, which suggest that the crystal structures of both BC2 N monolayers can be well maintained in the moisture‐laden air filled with O2 molecules at 800 K. Accordingly, these BC2 N 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. Abstract : First‐principles calculations show that BC2 N monolayers have not only visible‐light absorption, but also high reducing capacity of photo‐induced electrons and excellent carrier mobility. Such excellent photoelectronic characteristics coupled with the material's remarkable environmental stability make it a promising compound for visible‐light‐driven photocatalysts in high‐temperatures environment with moisture and oxygen. The computed results demonstrate that the BC2 N monolayer has not only visible‐light absorption, but also high reducing capacity of photo‐induced electrons and excellent carrier mobility.