Computational prediction of two-dimensional monolayer B6C2P2 by the global optimization method

Abstract

Exploring new two-dimensional (2D) materials is becoming a peculiarly important task due to their potential applications in future nanoelectronics and optoelectronics. In this paper, we propose a stable 2D monolayer B6C2P2 based on particle swarm optimization (PSO) methodology for crystal structure prediction. The monolayer B6C2P2 is an indirect semiconductor with the band gap of about 1.05 eV. We further find that under a biaxial tensile stress with its strain ratio altering from 6% to 9%, B6C2P2 can be transferred from an indirect semiconductor to a quasi-direct semiconductor. Moreover, it can be transferred to metal until the strain ratio goes up to 15%. These properties promote the monolayer B6C2P2 to be a potential 2D material for future applications in optoelectronic devices and nanodevices.