First-Principles Prediction of Two-Dimensional B₃C₂P₃and B₂C₄P₂: Structural Stability, Fundamental Properties, and Renewable Energy Applications

The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B 3 C 2 P 3 and 2D B 2 C 4 P 2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic stability. 2D B 3 C 2 P 3 is a moderate band gap semiconductor, while 2D B 2 C 4 P 2 is a zero band gap semiconductor. It has also been shown that 2D B 3 C 2 P 3 has a highly tunable band gap under the effect of strain and substrate engineering. Moreover, 2D B 3 C 2 P 3 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 B 3 C 2 P 3 in renewable energy and straintronic nanodevices have been proposed.