Tuning the electronic and optical properties of two-dimensional hydrogenated c-BN nanosheets by Be and C dopants and vacancy defects

Abstract

• Dopants and defects of UHBNs could tailor the electronic properties with narrow band gaps. • Antisite defects will be more likely to occur in experimental process. • Faster speed of spread in UHBNs than bulk due to low refractive index. • The visible light protection of new 2D structures have the potential to photosensitive devices. Substitutional and interstitial beryllium (Be) and carbon (C) dopants, vacancies and anti-vacancy defects in two-dimensional (2D) ultrathin hydrogenated cubic BN (c-BN) nanosheets (UHBNs) were studied using a first-principles method. Charge redistribution provides opportunities to use appropriate dopants and defects to redistribute charge and tailor the electronic properties of UHBNs to obtain p -/ n -type semiconductors with narrow band gaps. Anti-vacancy defects have lower energy than the vacancy defects, which means that in the experimental synthetic preparation process, dislocation occupancy between atoms will be more likely to occur. The refractive index is lower, the speed of spread in these materials is expected to be faster than that in bulk BN, and the region of absorption shifts from ultraviolet to visible light. Our results present an exciting opportunity for making ultrathin BN nanosheets for next-generation optoelectronic nanomaterials.