电场作用下石墨烯纳米管光学性质的直径效应和边缘构型理论研究

T. M. J. Abdulkadhim, S. Alsaati, M. H. Shinen
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引用次数: 1

摘要

本研究基于密度泛函理论(DFT)研究了不同直径的扶手型(ant)和之字形(znt)石墨烯纳米管(GDY-NT)的结构、电子和光学性质。基于局域原子轨道线性组合法(LCAO)和广义梯度近似法(GGA),利用SIESTA代码进行了计算。带结构分析结果表明,这些纳米管都是具有直接带隙的半导体结构。纳米管的带隙明显依赖于纳米管的直径,并且随着纳米管直径的增加,带隙减小。光学性质,如介电函数;检测并计算了所有样品的吸收系数、光导率和折射率。结果表明,这些函数与纳米管直径成反比关系,与带隙成正相关。研究并计算了在x轴方向(垂直于纳米管轴线)施加强度为0.1 V/Å、0.2 V/Å的外加电场对纳米管结构和电子特性的影响。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Theoretical Investigation of Diameter Effects and Edge Configuration on the Optical Properties of Graphdiyne Nanotubes in the Presence of Electric Field
In this research, the structural, electronic and optical properties of the armchair (ant) and zigzag (znt) Graphdiyne nanotubes (GDY-NT) with different diameters were studied based on density functional theory (DFT). The computations were done using SIESTA code, based on linear combination of localized atomic orbitals (LCAO) method and the generalized gradient approximation (GGA). The results from the band structure analysis show that all these nanotubes are semiconductor with direct band gap at gamma point. The band gap of the nanotubes is clearly dependent on the nanotube diameter, and by increasing the nanotube diameter, the band gap is decreased. Optical properties such as dielectric function; absorption coefficient, optical conductivity and refractive index were examined and calculated for all samples. The results show that all these functions have an inverse relationship with the nanotube diameter and a direct relationship with the band gap. The effect of applying the external electric field with intensity of 0.1 V/Å, 0.2 V/Å in the direction of x-axis (perpendicular to the nanotube axis) on the structural and electronic features of these nanotubes has been studied and calculated.
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