Abstract Optical and thermoelectric properties of graphenylene and octagraphene nanotubes (GrNTs and OcNTs) are studied by means of first-principles calculations. The absorption coefficient, optical conductivity, and complex refractive index are calculated using the density functional theory and the Kubo–Greenwood formula. It is shown that the studied structures effectively absorb electromagnetic waves of the visible range, and these nanotubes are promising for the development of electromagnetic radiation sensors. Using the nonequilibrium Green functions method, transport coefficients and thermoelectric figure of merit are estimated and analyzed. The electronic and thermal characteristics of GrNTs and OcNTs are compared with the characteristics of graphene nanotubes.

中文翻译：

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基于第一性原理计算的石墨烯和八石墨烯纳米管的光学和热电特性

摘要 通过第一性原理计算研究了石墨烯和八石墨烯纳米管（GrNTs 和OcNTs）的光学和热电特性。使用密度泛函理论和 Kubo-Greenwood 公式计算吸收系数、光导率和复折射率。结果表明，所研究的结构有效地吸收了可见光范围的电磁波，这些纳米管有望用于电磁辐射传感器的开发。使用非平衡格林函数方法，估计和分析传输系数和热电品质因数。将 GrNTs 和 OcNTs 的电子和热特性与石墨烯纳米管的特性进行比较。