First-principles study of elastic properties of high hydrogenated single-walled carbon nanotube

Using the first-principles calculations based on the density functional theory (DFT), we have investigated the mechanical properties of three typical patterns of the highly hydrogenated SWCNTs. For the stable parallel polyacetylene-like chains pattern (pattern III), Young's modulus of the type A configuration, which is one of the stable configurations of pattern III, has larger Young's modulus than that of the others with the same coverage on the same pristine tube, i.e. the vertical chain pattern (pattern I) and the dimer pattern (pattern II) ones. On the other hand, Young's modulus of type B configuration also belonged to pattern III changes slightly. We also verified that Young's modulus decreases enormously as the coverage increases above 50% and reduces to about one-third of that of the pristine carbon nanotubes at 100% coverage.     

单层石墨烯杨氏模量的理论模型

石墨烯力学性能的研究对其在半导体技术中的应用是十分重要的,本文基于半连续体模型并结合石墨烯纳米结构特性,通过对原子的描述构建了石墨烯形变分量和位移分量的新关系,从而给出了单层石墨烯结构形变能,并计算了不同尺寸单层石墨烯的杨氏模量值.通过对不同方向杨氏模量的分析,讨论了单层石墨烯的手性行为.结果表明:随着尺寸的增加,单层石墨烯两个方向的杨氏模量分别趋于0.746 TPa和0.743 TPa,当尺寸相同时,两方向杨氏模量的最大差值不超过0.003 TPa,此结果与文献报道结果相符.在小应变情况下,单层石墨烯薄膜呈各向同性,且薄膜尺寸变化对该特性影响不大.该计算结果对研究石墨烯的其它力学特性提供一定的参考价值.     

Thermal stability and Young's modulus of mechanically exfoliated flexible mica

In recent years, mica has been successfully used as a substrate for the growth of flexible epitaxial ferroelectric oxide thin films. Here, we systematically investigated the flexibility of mica in terms of its thickness, repeated bending/unbending, extremely hot/cold conditions, and successive thermal cycling. A 20-μm-thick sheet of mica is flexible even up to the bending radius of 5 mm, and it is durable for 20,000 cycles of up- and down-bending. In addition, the mica shows flexibility at 10 and 773 K, and thermal cycling stability for the temperature variation of ca. 400 K. Compared with the widely used flexible polyimide, mica has a significantly higher Young's modulus (ca. 5.4 GPa) and negligible hysteresis in the force-displacement curve. These results show that mica should be a suitable substrate for piezoelectric energy-harvesting applications of ferroelectric oxide thin films at extremely low and high temperatures.     

Young's modulus of ZnO microwires determined by various mechanical measurement methods

The mechanical properties of ZnO microwires have been studied using three different methods: quasi-static flexural measurements using atomic force microscopy, static measurements using a nano indenter, and dynamic flexural measurements using optical interferometry. ZnO microwires were synthesized by chemical vapor deposition method, and the crystal structure and quality were examined using x-ray diffraction and photoluminescence spectroscopy. The Young's moduli were estimated using the measurement results from the three methods, and they showed consistent values in the range 67.5–79.4 GPa for microwires with diameters of 1.8 μm ± 100 nm.     

分子动力学研究表面缺陷对硅纳米线杨氏模量的影响

硅纳米线因受量子尺寸效应与表面效应的影响而具有奇特的力、电及其耦合特性,成为了纳米电子器件的核心构件.然而在硅纳米线的制备过程中,表面产生缺陷不可避免.因此本文采用分子动力学方法着重研究了表面缺陷浓度对不同横截面形状(正方形、六角形和三角形)的[110]晶向和[111]晶向硅纳米线杨氏模量的影响.研究结果表明,当硅纳米线仅有单一表面缺陷时,不同晶向硅纳米线的杨氏模量均随表面缺陷浓度增加而迅速单调减小.当表面缺陷浓度为10%时,杨氏模量的减小幅度在10%-20%之间,减小幅度的差异与硅纳米线的晶向以及横截面形状密切相关.当存在多个表面缺陷时,杨氏模量随着缺陷浓度的增加表现出了不同程度的波动趋势.三角形截面硅纳米线的杨氏模量波动幅度最大,正方形截面的波动较小,即表面缺陷分布的不同对正方形截面硅纳米线的杨氏模量影响较小,这表明表面缺陷的影响与其分布及硅纳米线的横截面形状密切相关.通过与实验结果对比,本文的研究结果揭示了表面缺陷是导致硅纳米线杨氏模量实验值变小的重要因素,因此在表征硅纳米线的力学性能时,需要考虑表面缺陷的影响.     

Young's Modulus Characterization of Nano-Level Silicon Nanomembrane

Silicon nanomembrane (SiNM) has drawn great attention for the application in nanoelectrical devices as it shows excellent flexibility and is compatible with the integrated circuit process. The mechanical property measurement of the SiNM with nanoscale thickness is critical. A suspended SiNM (40 nm thick) for mechanical measurements is fabricated by transferring a chemically etched ultrathin monocrystalline silicon film from silicon on insulator wafer to a substrate with a multi-hole array. And then, the atomic force probe is utilized to load force on the free-standing SiNM to obtain a force deflection curve, and then the Young's modulus of such floating SiNM can be directly calculated based on the large deflection plane model. It shows that the Young's modulus of such SiNM is basically consistent with that of the bulk silicon. However, the SiNMs’ floating area significantly affects the results, i.e., the Young's modulus varies with the ratio of the suspended area diameter (i.e., hole diameter) to the film thickness. The Young's modulus is independent of hole diameter when the ratio is greater than 425. According to this relationship, the variation of Young's modulus can be predicted for arbitrary thick SiNMs and any transferable nanofilms.     

Field emission properties of carbon nanotube cathodes produced using composite plating

Field emission properties of carbon nanotube field emission cathodes (CNT-FECs) produced using composite plating are studied. The experiment uses a CNT suspension and electroless Ni plating bath to carry out composite plating. The CNTs were first purified by an acid solution, dispersed in a Ni electrobath, and finally co-deposited with Ni on glass substrates to synthesize electrically conductive films. Field emission scanning electron microscopy and Raman spectroscopy results show that the field emission characteristics and graphitic properties of CNT-FECs depend on the pH value of the electrobath. Experiments show that the optimum electrobath pH value is 5.4, achieving a field emission current density of 1.0 mA/cm² at an applied electric field of 1.5 V/μm. The proposed CNT-FECs possess good field emission characteristics and have potential for backlight unit application in liquid crystal displays.     

Crystal orbital study on the combined carbon nanowires constructed from linear carbon chains encapsulated in zigzag double-walled carbon nanotubes

This work has presented first-principle self-consistent field crystal orbital studies of combined carbon nanowires (CNWs) consisted of linear carbon chains encapsulated in zigzag double-walled carbon nanotubes (DWCNTs). The geometrical structures, relative stabilities and electronic properties of CNWs made of DWCNTs and single-walled carbon nanotubes are investigated and compared in details. As adding second outer tube, enhanced stabilities of the CNWs made of DWCNTs are detected from viewpoint of energies. The calculated band structures show that all CNWs studied are metals with zero energy gap. It is found that the atomic density of the carbon chain and the size of the tube are important to modulate the electronic properties of the CNWs. Since chemical bonding is not formed among the constitute parts of CNWs, the interaction among the subsections are analyzed based on orbital hybridization and charge transfer, which both play the leading roles on the energies and band structures of the CNWs. The computed charge carrier mobility of encapsulated carbon chain is much larger than that of the free carbon chain, reaches 10⁵–10⁶ cm² V⁻¹ at room temperature. The filling carbon chain can be considered as one of the narrowest one-dimensional electronic nanowires covered by outer DWCNT. Moreover, the elastic properties of CNWs are studied based on the results of Young's modulus.     

First-principles study of electronic and elastic properties of Stone–Wales defective zigzag carbon nanotubes

The interaction and coupling between the electrical, mechanical properties and formation energy for SW defective (10,0) carbon nanotube is studied in density functional theory. The investigated configurations include the axial and circumferential orientations for single defect as well as four distribution types for double ones. The more stable defective configurations, namely, SW-I configurations for single SW defective carbon nanotube and II–II-(2) and I–I ones for double SW defective tubes are related to high symmetry distribution of the defects. Moreover, we found that the σ^?–π^* hybridization induced by curvature effect causes the semiconductor to metal transition for double axial SW defects case. Young's modulus reduction of SW defective carbon nanotube with respect to defect-free one is less than 8%. The energy bands and Young's moduli of double SW defective tubes are mostly affected by the defect distribution and concentration but insensitive to the circumferential distance between the double defects.     

Considering the effect of different arrangements of pentagons on density of states of capped carbon nanotubes

We have used a non-equilibrium surface Green's function matching formalism combined with a tight-binding Hamiltonian to consider the effect of different arrangements of pentagon rings on localization of density of states at the tip regions of semi-infinite capped carbon nanotubes. The transfer matrixes are obtained by an iterative procedure. The results demonstrate that the positions of the peaks near Fermi energy are remarkably affected by the relative locations of pentagons. It is observed that in thin nanotubes, carbon atoms belonging two neighboring pentagon rings have significant contribution in the localized states near fermi energy. From our calculations, it turns out that the metallic or semiconducting behavior of capped nanotubes in the tip regions depends on the metallic or semiconducting nature of their nanotube stems.     

Thermal effects on mass detection sensitivity of carbon nanotube resonators in nonlinear oscillation regime

A mass sensor using a nano-resonator has high detection sensitivity, and mass sensitivity is higher with smaller resonators. Therefore, carbon nanotubes (CNTs) are the ultimate materials for these applications and have been actively studied. In particular, CNT-based nanomechanical devices may experience high temperatures that lead to thermal expansion and residual stress in devices, which affects the device reliability. In this letter, to demonstrate the influence of the temperature change (i.e., thermal effect) on the mass detection sensitivity of CNT-based mass sensor, dynamic analysis is carried out for a CNT resonator with thermal effects in both linear and nonlinear oscillation regimes. Based on the continuum mechanics model, the analytical solution method with an assumed deflection eigenmode is applied to solve the nonlinear differential equation which involves the von Karman nonlinear strain–displacement relation and the additional axial force associated with thermal effects. A thermal effect on the fundamental resonance behavior and resonance frequency shift due to adsorbed mas, i.e., mass detection sensitivity, is examined in high-temperature environment. Results indicate a valid improvement of fundamental resonance frequency by using nonlinear oscillation in a thermal environment. In both linear and nonlinear oscillation regimes, the mass detection sensitivity becomes worse due to the increasing of temperature in a high-temperature environment. The thermal effect on the detection sensitivity is less effective in the nonlinear oscillation regime. It is concluded that a temperature change of a mass sensor with a CNT-based resonator can be utilized to enhance the detection sensitivity depending on the CNT length, linear/nonlinear oscillation behaviors, and the thermal environment.     

Recent advances in carbon nanotube photophysics

A review is given of how resonance Raman spectroscopy (RRS) and photoluminescence (PL) can be used to reveal unique information about nanostructures, 1 nm in diameter, thus providing new techniques for probing the electronic and vibrational properties of nanostructures. Special attention is given to recent advances made in this field.     

掺杂单晶硅纳米薄膜杨氏模量的多尺度理论模型

硅纳米材料物理性能的研究对其在半导体技术中的应用是十分重要的. 而掺杂有利于改善硅纳米材料的物理特性, 提高应用价值, 所以本文基于半连续体模型运用Keating形变势, 通过模型计算, 研究了不同位置及不同掺杂浓度的单晶硅纳米薄膜[100]方向的杨氏模量, 分析了掺杂浓度及掺杂位置不同时硅膜杨氏模量与膜厚关系, 结果表明, 与纯硅膜杨氏模量相比, 不同位置的掺杂对硅膜杨氏模量的影响并不明显, 不同浓度的掺杂对硅膜杨氏模量的影响较小. 而随着硅膜厚度的不断增加, 掺杂硅膜杨氏模量与纯硅膜杨氏模量的变化趋势一致, 特别是较小尺寸时的硅膜杨氏模量变化较大. 说明影响硅膜杨氏模量的主要因素是硅膜厚度. 该计算结果对研究硅纳米材料的其他力学特性有一定的参考价值, 也为进一步研究掺杂对纳米硅材料力学性能的影响提供一种全新思路.     

Raman mode shifts correlated with conductivity and Young's modulus changes in modified carbon nanotube networks

We have discovered a remarkable correlation between frequency shifts in G⁺, D and D* Raman modes and changes in the conductivity and Young's modulus of freestanding single‐wall carbon nanotube (SWNT) networks. On ion irradiation, all these properties show similar peaks as a function of irradiation dose. On acceptor doping that increases conductivity, increases are also observed in the Raman mode frequencies that are analogous to the irradiation effects. We discuss possible mechanisms for these correlated changes in properties. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Behavior of H2O molecule in carbon nanotube/boron nitride nanotube heterostructure

We perform total-energy electronic-structure calculations of a water molecule inside a (7, 7) carbon nanotube/boron nitride nanotube (CNT/BNNT) heterojunction. The van der Waals interaction is also considered in this study. We find that the equilibrium distance between the water molecule and the wall of the CNT (BNNT) is ≈ 3.3 Å, and the encapsulation energy is 0.22 eV (0.25 eV). The energy profile along the tube axis exhibits a dramatic change in the vicinity of the heterojunction. A speed change of water flow is expected to occur near the heterojunction. Such information would provide valuable insight in nanostructure design for nanofluidics.     

Sonochemical production of a carbon nanotube

Sonochemical production of a carbon nanotube has been studied. The carbon nanotube is produced by applying ultrasound to liquid chlorobenzene with ZnCl₂ particles and to o-dichlorobenzene with ZnCl₂ and Zn particles. It is considered that the polymer and the disordered carbon, which are formed by cavitational collapse in homogeneous liquid, are annealed by the inter-particle collision induced by the turbulent flow and shockwaves.     

Structural and surface features of multiwall carbon nanotube

We present the direct evidence of defective and disorder places on the surface of multiwall carbon nanotube (MWCNT), visualizing the presence of amorphous carbon at those sites. These defective surfaces being higher in energy are the key features of functionalization with different materials. The interaction of the π orbital electrons of different carbon atoms of adjacent layers is more at the bent portion, than that of regular portion of the CNT. Hence the tubular structure of the bent portion of nanotubes is spaced more than that of regular portion of the nanotubes, minimizing the stress.     

Terahertz oscillations in semiconducting carbon nanotube resonant-tunneling diodes

The paper presents the simulation and possible physical implementation of a resonant tunneling diode based on a semiconducting single-walled carbon nanotube, which exceeds the performance of similar resonant tunneling devices based on semiconductor heterostructures. In this respect, the oscillation frequency and the output power are predicted to be greater by one order of magnitude, attaining 16 THz and 2.5 μW, respectively. The generated THz signal is directly radiated into free-space through the injection contacts of the resonant tunneling diode, which have the shape of a bowtie antenna.