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.

在此，我们利用第一原理密度泛函理论（FP-DFT）系统地研究了 Al、Ga 和 In 掺杂等缺陷对 2D-BSb 结构和电子特性的影响。2D-BSb 是平面结构，直接带隙值为 0.332 eV。类似地，B、Sb 和双空位的直接带隙值分别为 0.472、0.374 和 0.341 eV，相应地大于原始 2D-BSb 结构。此外，B/Sb 反位和交换缺陷将原始 2D-BSb 的带隙分别从 0.332 值显着降低至 0.137、0.134 和 0.289 eV，而该结构保留了直接带隙行为。或者，Al、Ga 和 In 掺杂将 2D-BSb 结构的直接带隙相应地从 0.332 增加到 0.425、0.391 和 0.378 eV。