Electromechanical Property Calculation of Carbon Nanotubes Using Linear Augmented Cylindrical Wave Method

IF 3.1 4区 医学 Q2 BIOPHYSICS Journal of Applied Biomaterials & Functional Materials Pub Date : 2022-06-30 DOI:10.35745/afm2022v02.02.0006
P. D’yachkov
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引用次数: 1

Abstract

Deformations of single-walled carbon nanotubes (SWNTs) change their band structure in the nanoelectromechanical systems. In this study, we investigated the response of the electronic structure of chiral and nonchiral SWNTs (8,7), (9,6), (10,5), (7,7), (11,0), (12,0), and (13,0) to twisting and axial tension modes by using the symmetrized linear augmented cylindrical wave technique. We showed that perturbations of the band structures depend on a “family” index p = (n1 − n2)mod 3 (where p = −1, 0 or 1). Twisting the semiconducting (8,7) tubule with p = 1 in the direction of the screw axis is accompanied by the large broadening of minimum gap E11 and narrowing of the second gap E22, while these gaps drastically change in the tubule (10,5) with p = −1. In these tubules, changing the direction of twisting leads to the reversal in direction of the gap shifts. Regardless of the twisting direction, in metallic (7,7) and quasi-metallic (9,6) SWNTs with p = 0, the E11 gap rapidly increases from 0.0 and 0.035 eV to about 1 eV. When twisting the zigzag tubules (13,0) p = 1 and (11,0) p = −1, the gaps E11 equal to about 0.8 eV increase and decrease by several hundredths of eV. On the contrary, the compression and extension of these tubules cause a sharp change in their band structure with approximately a twofold change in the gaps E11 and E22 and inversion in the sequence of the boundary bands. The similar deformation of the armchair nanotube (7,7) has practically no effect on its electronic levels. In the case of zigzag (12,0) p = 0 SWNT, all deformation modes transform the quasi-metallic tubule into the semiconductor.
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线性增广柱面波法计算碳纳米管机电性能
单壁碳纳米管(SWNTs)的变形改变了其在纳米机电系统中的能带结构。在这项研究中,我们研究了手性和非手性swcnts(8,7)、(9,6)、(10,5)、(7,7)、(11,0)、(12,0)和(13,0)的电子结构对扭曲和轴向张力模式的响应。我们证明了能带结构的扰动依赖于“族”指数p = (n1−n2)mod 3(其中p = - 1,0或1)。在螺旋轴方向上扭曲半导体(8,7)管p = 1时,伴随着最小间隙E11的大幅扩大和第二间隙E22的缩小,而这些间隙在p = - 1时的管(10,5)中发生了急剧变化。在这些小管中,扭转方向的改变会导致间隙位移方向的逆转。无论扭转方向如何,在p = 0的金属(7,7)和准金属(9,6)SWNTs中,E11隙从0.0和0.035 eV迅速增加到约1 eV。当扭曲(13,0)p = 1和(11,0)p = - 1时,约为0.8 eV的间隙E11增加和减少了百分之几eV。相反,这些小管的压缩和拉伸使其能带结构发生了急剧变化,E11和E22的间隙发生了大约两倍的变化,边界带序列发生了反转。扶手椅纳米管的类似变形(7,7)实际上对其电子水平没有影响。在锯齿形(12,0)p = 0 SWNT的情况下,所有变形模式都将准金属管转变为半导体。
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来源期刊
Journal of Applied Biomaterials & Functional Materials
Journal of Applied Biomaterials & Functional Materials BIOPHYSICS-ENGINEERING, BIOMEDICAL
CiteScore
4.40
自引率
4.00%
发文量
36
审稿时长
>12 weeks
期刊介绍: The Journal of Applied Biomaterials & Functional Materials (JABFM) is an open access, peer-reviewed, international journal considering the publication of original contributions, reviews and editorials dealing with clinical and laboratory investigations in the fast growing field of biomaterial sciences and functional materials. The areas covered by the journal will include: • Biomaterials / Materials for biomedical applications • Functional materials • Hybrid and composite materials • Soft materials • Hydrogels • Nanomaterials • Gene delivery • Nonodevices • Metamaterials • Active coatings • Surface functionalization • Tissue engineering • Cell delivery/cell encapsulation systems • 3D printing materials • Material characterization • Biomechanics
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