Abstract：
In this study, the electronic and optical properties of one-dimensional (1D) single-walled carbon nanotube (SWCNT) nanostructures, and under the external electric field [Formula: see text] applied in the z-direction, are investigated using density functional theory (DFT) calculations. The applied [Formula: see text] leads to significant modulation of the bandgap and changes the total density of states (TDOS), partial density of states (PDOS), absorption coefficient, dielectric function, optical conductivity, refractive index, and the loss function. The application of the [Formula: see text] on the SWCNT/Carboxyl structure leads to tighten its bandgap. The peaks of TDOS around the Fermi level are very weak. The absorption coefficient increases in visible range and decreases in ultraviolet (UV) domain proportionally with the [Formula: see text]. It is found that electronic structures and optical properties of the SWCNT/Carboxyl could be affected by the [Formula: see text]. All these results provide the important information for understanding and controlling the electronic and optical properties of 1D crystals by the [Formula: see text]. This study establishes a theoretical foundation for our future experimental work regarding optoelectronic properties of the SWCNT/Carboxyl material.
摘要：
在这项研究中,一维(1D)单壁碳纳米管(SWCNT)纳米结构的电子和光学性质,在z方向施加的外部电场[公式：见文本]下，使用密度泛函理论(DFT)计算进行研究。所应用的[公式：见正文]导致带隙的显著调制，并改变总状态密度（TDOS），部分态密度(PDOS)，吸收系数,介电函数，光学电导率，折射率,和损失函数。在SWCNT/羧基结构上应用[式:见正文]导致其带隙收紧。费米能级附近的TDOS峰非常弱。吸收系数在可见光范围内增加,而在紫外(UV)域内与[公式:见正文]成比例地减小。发现SWCNT/羧基的电子结构和光学性质可受到[式:见正文]的影响。所有这些结果为通过[公式：见正文]理解和控制一维晶体的电子和光学性质提供了重要信息。本研究为我们未来有关SWCNT/羧基材料的光电性能的实验工作奠定了理论基础。
