Tuning the bandgap and introducing magnetism into monolayer BC3 by strain/defect engineering and adatom/molecule adsorption

Abstract

Using first-principles calculations, we study the structural, electronic, and optical properties of pristine BC3. Our results show that BC3 is a semiconductor which can be useful in optoelectronic device applications. Furthermore, we found that the electronic properties of BC3 can be modified by strain and the type of edge states. With increasing thickness, the indirect bandgap decreases from 0.7 eV (monolayer) to 0.27 eV (bulk). Upon uniaxial tensile strain along the armchair and zigzag directions, the bandgap slightly decreases, and with increasing uniaxial strain, the bandgap decreases, and when reaching −8%, a semiconductor-to-metal transition occurs. By contrast, under biaxial strain, the bandgap increases to 1.2 eV in +8% and decreases to zero in −8%. BC3 nanoribbons with different widths exhibit magnetism at the zigzag edges, while, at the armchair edges, they become semiconductor, and the bandgap is in the range of 1.0–1.2 eV. Moreover, we systematically investigated the effects of adatoms/molecule adsorption and defects on the structural, electronic, and magnetic properties of BC3. The adsorption of various adatoms and molecules as well as topological defects (vacancies and Stone-Wales defects) can modify the electronic properties. Using these methods, one can tune BC3 into a metal, half-metal, ferromagnetic-metal, and dilute-magnetic semiconductor or preserve its semiconducting character.