Structural, Electronic, and Magnetic Properties of Defects in the BC₃ Sheet from First Principles

Using first-principles calculations, we investigate the structures and properties of vacancy and antisite defects in the BC 3 sheet. We find that the BC 3 sheets with defects show rich electronic and magnetic properties. The vacancies and antisites can cause semiconductor−metal transitions in the BC 3 sheet. The magnetism can be induced by mono- and diantisites and divacancies. Formation energies show that antisite defects are more likely formed than vacancy ones in the BC 3 sheet. Under suitable chemical potential conditions, the BC 3 sheet with defects can become a stable magnetic metal, magnetic semiconductor, and nonmagnetic semiconductor. Our studies demonstrate that the electronic and magnetic properties of the BC 3 sheet can be tailored by a defect engineering, which leads to potential applications in the nanoscale electronics and spintronics.