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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Effect of Point Defects on Optical Properties of Graphene Fluoride: A First-Principles Study
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Effect of Point Defects on Optical Properties of Graphene Fluoride: A First-Principles Study

机译：点缺陷对石墨氟化物光学性质的影响：一种第一原理研究

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The experimental optical gap of graphene fluoride has been measured between 3.1 and 3.8 eV,, which is much smaller than the corresponding theoretical predictions (similar to 5.1-5.7 eV). To resolve this discrepancy, we examine the optical properties of graphene fluoride in the presence of point defects. We employ a first-principles method for large-scale calculations of electronic excitations in solids based on density functional theory with optimally tuned and range-separated hybrid (OT-RSH) functionals. The method is validated for lithium fluoride, graphene fluoride, and phosphorene with excellent agreement to previous computational and experimental results. We reveal that the optoelectronic properties of graphene fluoride can be influenced profoundly by a small amount of fluorine vacancies and exciton binding energy in graphene fluoride can be doubled by a small Concentration of oxygen substitutional defects. These point defects are believed to be responsible for the discrepancy in the optical. gaps between the theory and experiments:
机译：石墨烯氟化物的实验光学间隙已经在3.1和3.8eV之间测量，比相应的理论预测远小得多（类似于5.1-5.7eV）。为了解决这种差异，我们在点缺陷存在下检查石墨烯氟化物的光学性质。我们采用了一种基于密度泛函理论的固体型电子激发的大规模计算的第一原理方法，具有最佳调谐和分离的混合（OT-RSH）功能。该方法验证了氟化锂，石墨烯氟化物，磷烯，具有优异的达到先前的计算和实验结果。我们揭示了石墨烯氟化烯的光电性能可以通过少量氟空位和石墨烯氟化物的激子结合能量来影响，可以通过小浓度的氧气取代缺陷加倍。这些点缺陷被认为是光学中的差异负责。理论与实验之间的差距：

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