DFT Study on the Electronic and Mechanical Properties of BCN Monolayer

In this study, we focus on determining the mechanical properties of boron-carbon-nitride (BCN) materials by using density functional theory (DFT). The structure shows high stability through two criteria of phonons dispersions and elastic constants. Our results show that the BCN structure has fracture strain up to 20% along the y direction. In addition, BCN monolayers have been demonstrated as a semiconductor material through calculated energy band structure. Under the effect of charge doped, the energy band gap reached the highest value of 6.66% compared to the natural state. Meanwhile, tensile strength hardly changes under the influence of charge doped. Thereby, the great potential in the electronic devices of BCN material is shown.