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

TL;DR

This study predicts and analyzes two novel 2D materials, B3C2P3 and B2C4P2, highlighting their stability, electronic properties, and potential for renewable energy applications through first-principles calculations.

Contribution

The paper introduces two new 2D materials with unique electronic properties and potential applications, supported by first-principles density functional theory calculations.

Findings

B3C2P3 is a moderate band gap semiconductor with tunable properties.

B2C4P2 is a zero band gap semiconductor.

Both materials exhibit structural and thermodynamic stability.

Abstract

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.