In the present work, the optical properties of fluorinated BN monolayers as well as the effect of typical point defects, namely, anti-sites, substitutional carbon impurities and fluorine vacancies, were investigated using first principles calculations. It has been considered fluorinated nanosheets in both chair-like and boat-like configurations. The obtained results indicate that the fully fluorinated monolayers (termed as BN-difluorine) are semiconductors with high transmissivity and just absorb and conduct in the ultraviolet range. Besides, chair-like monolayers have a transmissivity higher than their boat-like counterparts due to the fact that they absorb and reflect less. The introduction of a point defect on the BN-difluorine layer, for both configurations, significantly modifies its optical properties in the low energy range, where absorption and conduction is induced in the whole infrared and visible regions, depending upon the defect. By contrast, at higher energies, the optical spectra of the defective BN-difluorine monolayers are quite similar to the undefective ones.

在目前的工作中，使用第一性原理计算研究了氟化 BN 单层的光学性质以及典型点缺陷的影响，即反位点、置换碳杂质和氟空位。它被认为是椅子状和船状结构的氟化纳米片。所得结果表明完全氟化的单分子层（称为BN-二氟）是具有高透射率的半导体并且只是在紫外线范围内吸收和传导。此外，椅子状单层膜的透射率高于船状单层膜，因为它们吸收和反射较少。对于这两种配置，在 BN-二氟层上引入点缺陷显着改变了其在低能量范围内的光学特性，其中吸收和传导在整个红外和可见光区域中被诱导，具体取决于缺陷。相比之下，在更高的能量下，有缺陷的 BN-二氟单层的光谱与无缺陷的非常相似。