Electronic properties of defective boron nitride mono-sheets under the influence of an external electric field

Abstract

Abstract Tuning the electronic properties of two-dimensional materials is essential for the development of new generation of nano-based devices. Here, we show by first-principles calculations that the band gap energy of Stone–Wales defected boron nitride mono-sheets can be efficiently tuned by an external electric field. It was found that the electric field in the zigzag direction is more efficient than the electric field in the other directions, while the electric field in the direction perpendicular to the sheet is less efficient than the other directions due to the quantum confined Stark effect. It was also found that the calculated band gap energy is dependent on the orientation of Stone–Wales defect when applying an external electric field above 0.3 eV/Å/e in the armchair direction, while it is dependent on the orientation of Stone–Wales defect when applying an external electric field below 0.6 eV/Å/e in the zigzag direction and no dependency on the orientation of Stone–Wales defect was found when applying an external electric field in the direction perpendicular to the sheet.