In this paper, the electronic and optical properties of the armchair and zigzag As₂GeTe nanotubes are investigated. Calculations have been performed using QUANTUM-ESPRESSO computational package, which is based on the density functional theory and pseudopotential technique. The strain and formation energies computed for the equal diameter of the two armchair and zigzag systems are almost the same and converge to the reference As₂GeTe monolayer by increasing the diameter of the nanotubes. For each diameter, the calculated strain energies are lower than the corresponding armchair and zigzag carbon nanotubes. The electronic calculations indicate that for both armchair and zigzag systems, As₂GeTe nanotubes have a semiconductor characteristic with a direct band gap of approximately 1.0 eV within the generalized gradient approximation. Based on the phonon dispersion curve at ambient pressure, nanotube structures are dynamically stable. The optical band gap derived from the imaginary part of the dielectric function also verifies the electronic results. All types of nanotubes, except the armchair (4.4) nanotube, have an equal and very low optical reflectivity (~0.05) in the far-ultraviolet frequencies, which is an interesting problem for the reflectivity application. Apart from the first diameter of the armchair structure, the values of Plasmon energies calculated for both armchair and zigzag As₂GeTe nanotubes are almost identical. The nearly identical electronic and optical properties of different diameters of the As₂GeTe nanotubes make them attractive from an application point of view.

在本文中，研究了扶手椅和锯齿形 As ₂ GeTe 纳米管的电子和光学特性。使用基于密度泛函理论和赝势技术的 QUANTUM-ESPRESSO 计算包进行了计算。为两个扶手椅和锯齿形系统的相同直径计算的应变和形成能几乎相同，并通过增加纳米管的直径收敛到参考 As ₂ GeTe 单层。对于每个直径，计算的应变能低于相应的扶手椅和锯齿形碳纳米管。电子计算表明，对于扶手椅和之字形系统，As ₂GeTe 纳米管具有半导体特性，在广义梯度近似范围内，直接带隙约为 1.0 eV。根据环境压力下的声子色散曲线，纳米管结构是动态稳定的。从介电函数的虚部导出的光学带隙也验证了电子结果。所有类型的纳米管，除了扶手椅 (4.4) 纳米管，在远紫外频率中具有相同且非常低的光学反射率 (~0.05)，这对于反射率应用来说是一个有趣的问题。除了扶手椅结构的第一直径外，为扶手椅和锯齿形计算的等离子体能量值 As ₂GeTe 纳米管几乎相同。从应用的角度来看，不同直径的 As ₂ GeTe 纳米管几乎相同的电子和光学特性使它们具有吸引力。