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The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3and 2D B2C4P2, has been predicted based on the density functional theorycalculations. It has been shown that these materials possess structural andthermodynamic stability. 2D B3C2P3 is a moderate band gap semiconductor, while2D B2C4P2 is a zero band gap semiconductor. It has also been shown that 2DB3C2P3 has a highly tunable band gap under the effect of strain and substrateengineering. Moreover, 2D B3C2P3 produces low barriers for dissociation ofwater and hydrogen molecules on its surface, and shows fast recovery afterdesorption of the molecules. The novel materials can be fabricated by carbondoping of boron phosphide, and directly by arc discharge and laser ablation andvaporization. Applications of 2D B3C2P3 in renewable energy and straintronicnanodevices have been proposed.

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