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

Abstract

Using first-principles calculations, we investigate the structures and properties of vacancy and antisite defects in the BC3 sheet. We find that the BC3 sheets with defects show rich electronic and magnetic properties. The vacancies and antisites can cause semiconductor−metal transitions in the BC3 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 BC3 sheet. Under suitable chemical potential conditions, the BC3 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 BC3 sheet can be tailored by a defect engineering, which leads to potential applications in the nanoscale electronics and spintronics.