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

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