Borophene is a new type of two-dimensional material with a series of unique and diversified properties. However, most of the research is still in its infancy and has not been studied in depth. Especially in the field of semiconductor optoelectronics, there is no related research on the modulation of photoelectric properties of borophene. In this work, we focus on the effect of doping on the photoelectric properties of borophene by using the first-principles pseudopotential plane wave method. We calculate the geometric structure, electronic structure, Mulliken population analysis, and optical properties of impurity (X = Al, Ga) doped α-sheet borophene. The results show that α-sheet borophene is an indirect band gap semiconductor with 1.396 eV. The band gap becomes wider after Al and Ga doping, and the band gap values are 1.437 eV and 1.422 eV, respectively. Due to the orbital hybridization between a small number of Al-3p electrons and Ga-4p state electrons and a large number of B 2p state electrons near the Fermi level, the band gap of borophene changes and the peak value of the electron density of states reduces after doping. Mulliken population analysis shows that the B₀-B bond is mainly covalent bond, but there is also a small amount of ionic bond. However, when the impurity X is doped, the charge transfer between X and B atoms increases significantly, and the population of the corresponding X-B bonds decreases, indicating that the covalent bond strength of the chemical bonds in the doped system is weakened, and the chemical bonds have significant directionality. The calculation of optical properties shows that the static dielectric constant of the borophene material increases, and the appearance of a new dielectric peak indicates that the doping of Al and Ga can enhance the ability of borophene to store electromagnetic energy. After doping, the peak reflectivity decreases and the static refractive index n₀ increases, which also fills the gap in the absorption of red light and infrared light by borophene materials. The research results provide a basis for the development of borophene materials in the field of infrared detection devices. The above results indicate that doping can modulate the photoelectric properties of α-sheet borophene.

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掺杂对硼烯光电性能的影响

硼烯是一种新型的二维材料，具有一系列独特而多样化的性能。然而，大部分研究仍处于起步阶段，尚未深入研究。尤其是在半导体光电子领域，还没有关于硼烯光电性能调制的相关研究。在这项工作中，我们使用第一性原理赝势平面波方法关注掺杂对硼烯光电特性的影响。我们计算了杂质 ( X  = Al, Ga) 掺杂的α-片状硼烯的几何结构、电子结构、马利肯布居分析和光学性质。结果表明，α-片硼烯是一种间接带隙半导体，具有 1.396 eV。Al和Ga掺杂后带隙变宽，带隙值分别为1.437 eV和1.422 eV。由于费米能级附近少量的Al-3p电子和Ga-4p态电子与大量B 2p态电子之间的轨道杂化，硼烯的带隙发生变化，电子态密度的峰值出现掺杂后减少。马利肯总体分析表明，B ₀-B键主要是共价键，但也有少量离子键。然而，当掺​​杂杂质 X 时，X 原子与 B 原子之间的电荷转移显着增加，相应 XB 键的数量减少，说明掺杂体系中化学键的共价键强度减弱，化学债券具有显着的方向性。光学性质的计算表明，硼烯材料的静态介电常数增加，新的介电峰的出现表明Al和Ga的掺杂可以增强硼烯储存电磁能的能力。掺杂后，峰值反射率降低，静态折射率n ₀增加，这也填补了硼烯材料对红光和红外光吸收的空白。研究成果为硼烯材料在红外探测器件领域的开发提供了依据。以上结果表明掺杂可以调节α-片层硼烯的光电性能。