无缺陷和有缺陷 GaOF 单层的第一原理电子结构、分子动力学和光学性质,Materials Science and Engineering: B

Crystal defects are of impressive significance since they decide a huge number of critical properties of crystalline solids, such as optical properties. The optical properties of semiconductors have given critical information on various focuses of their physical properties as their electronic band structures. Further, the crystal defects often cause the solids to stain and can also be the cause of the phenomenon of luminescence. These properties can be utilized in numerous applications such as phosphors and lasers. In this framework, we investigate the electronic band structure and optical properties of 2D GaOF monolayer without and with defects, using density functional theory. Our HSE calculations show that the GaOF compound is a direct-gap semiconductor, which validates our numerical procedure. We have found that the presence of crystalline defects altered the conductivity of our classic material. We have obtained the influence of the substitutional defect on the reflectance spectra is larger than the vacancy defect. Moreover, the results of our normal investigation are surprising to lead the exploratory nano-engineering of defects to get legitimate properties connected to bandgap changes and characterization of defect fingerprints through optical absorption estimations.