First-Principles Prediction of Two-Dimensional B₃C₂P₃ and B₂C₄P₂: Structural Stability, Fundamental Properties, and...

The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B₃C₂P₃ and 2D B₂C₄P₂, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic stability. 2D B₃C₂P₃ is a moderate band gap semiconductor, while 2D B₂C₄P₂ is a zero band gap semiconductor. It has also been shown that 2D B₃C₂P₃ has a highly tunable band gap under the effect of strain and substrate engineering. Moreover, 2D B₃C₂P₃ produces low barriers for dissociation of water and hydrogen molecules on its surface, and shows fast recovery after desorption of the molecules. The novel materials can be fabricated by carbon doping of boron phosphide and directly by arc discharge and laser ablation and vaporization. Applications of 2D B₃C₂P₃ in renewable energy and straintronic nanodevices have been proposed.