Tuning the structural and electronic properties of two dimensional boron antimonide with defects and group-III dopants

Abstract

Herein, we systematically investigated the effect of Al, Ga, and In doping and other defects on the structural and electronic properties of 2D-BSb with the first principle density-functional theory (FP-DFT). The 2D-BSb is a planar structure having a direct bandgap value of 0.332 eV. Similarly, the direct bandgap values of B, Sb, and double vacancies are 0.472, 0.374, and 0.341 eV, correspondingly, which are larger than the pristine 2D-BSb structure. Moreover, B/Sb antisite and exchange defects significantly decrease the bandgap of pristine 2D-BSb from the value of 0.332 to 0.137, 0.134, and 0.289 eV, respectively, while the structure preserves a direct bandgap behavior. Alternatively, Al, Ga, and In doping increase the direct bandgap of 2D-BSb structure from 0.332 to 0.425, 0.391, and 0.378 eV, correspondingly. This study might be helpful in providing effective strategies on tuning the electronic bandgap and would be useful for novel optoelectronics and nanoelectronics devices.