Abstract In this study, electronic, thermoelectric and optical properties of partially fluorinated borophene were investigated in the framework of density functional theory. The calculations performed by standard generalized gradient approximation (GGA) as well as meta-GGA. The bandgap energy increased from 0.4 eV by GGA to 0.87 eV in the case of meta-GGA. Thermoelectric property investigations revealed the figure of merit close to unity while the thermoelectric performance of the monolayer improved by meta-GGA calculations. The real and imaginary parts of the dielectric function exhibited optical anisotropic behaviors.

中文翻译：

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氟化硼烯的电子、光学和热电性能的 GGA 和 Meta-GGA 研究

摘要 本研究在密度泛函理论的框架下研究了部分氟化硼烯的电子、热电和光学性质。由标准广义梯度近似 (GGA) 和元 GGA 执行的计算。在 meta-GGA 的情况下，带隙能量从 GGA 的 0.4 eV 增加到 0.87 eV。热电性能研究显示品质因数接近于 1，而单层的热电性能通过 meta-GGA 计算得到改善。介电函数的实部和虚部表现出光学各向异性行为。