Chemically active substitutional nitrogen impurity in carbon nanotubes

We investigate the nitrogen substitutional impurity in semiconducting zigzag and metallic armchair single-wall carbon nanotubes using ab initio density functional theory. At low concentrations (less than 1 at. %), the defect state in a semiconducting tube becomes spatially localized and develops a flat energy level in the band gap. Such a localized state makes the impurity site chemically and electronically active. We find that if two neighboring tubes have their impurities facing one another, an intertube covalent bond forms. This finding opens an intriguing possibility for tunnel junctions, as well as the functionalization of suitably doped carbon nanotubes by selectively forming chemical bonds with ligands at the impurity site. If the intertube bond density is high enough, a highly packed bundle of interlinked single-wall nanotubes can form.     

Structural and electronic properties of endohedral doped SWCNTs: A DFT study

The structural and electronic properties of semiconductors (Si and Ge) and metal (Au and Tl) atoms doped armchair (n, n) and zigzag (n, 0); n=4–6, single wall carbon nanotubes (SWCNTs) have been studied using an ab-initio method. We have considered a linear chain of dopant atoms inside CNTs of different diameters but of same length. We have studied variation of B.E./atom, ionization potential, electron affinity and HOMO–LUMO gap of doped armchair and zigzag CNTs with diameter and dopant type. For armchair undoped CNTs, the B.E./atom increases with the increase in diameter of the tubes. For Si, Ge and Tl doped CNTs, B.E./atom is maximum for (6, 6) CNT whereas for Au doped CNTs, it is maximum for (5, 5) CNTs. For pure CNTs, IP decreases slightly with increasing diameter whereas EA increases with diameter. The study of HOMO–LUMO gap shows that on doping metallic character of the armchair CNTs increases whereas for zigzag CNTs semiconducting character increases. In case of zigzag tubes only Si doped (5, 0), (6, 0) and Ge doped (6, 0) CNTs are stable. The IP and EA for doped zigzag CNTs remain almost independent of tube diameter and dopant type whereas for doped armchair CNTs, maximum IP and EA are observed for (5, 5) tube for all dopants.     

Electronic properties of oxidized carbon nanotubes

The effect of oxygenation on the electronic properties of semiconducting carbon nanotubes is studied from first principles. The O2 is found to bind to a single-walled nanotube with an adsorption energy of about 0.25 eV and to dope semiconducting nanotubes with hole carriers. Weak hybridization between carbon and oxygen is predicted for the valence-band edge states. The calculated density of states shows that weak coupling leads to conducting states near the band gap. The oxygen-induced gap closing for large-diameter semiconducting tubes is discussed as well. The influence of oxygen on the magnetic property is also addressed through a spin-polarized calculation and compared to experiment.     

Tuning the electronic and magnetic properties of boron nitride nanotubes

Density Functional Theory is used to investigate the effect of altering the B/N ratio and carbon doping on the electronic and magnetic structure of zigzag, (7, 0) and armchair (5, 5) boron nitride nanotubes. The calculations indicate that increasing the boron content relative to the nitrogen content significantly reduces the band gap to a value typical of a semiconductor. Calculations of carbon doped semiconducting BN tubes, which have more boron atoms than nitrogen atoms have a net spin and a difference in the density of states at the valence band between the spin up and spin down state.     

Effects of vacancy percentage on the energy gap of zigzag single-wall carbon nanotubes

The influence of vacancy percentage on the energy gap of zigzag single-wall carbon nanotube is investigated by the Green's function method in coherent potential approximation. Our probes for various kinds of zigzag single-wall carbon nanotubes show that by increasing vacancy percentage the energy gap is also increased, so for metallic single-wall carbon nanotubes, a metallic to semi-metallic transition is occurred. However, any transition does not appear for semiconductor carbon nanotubes. So by controlling on concentration of vacancies, one can make a semiconductor SWCNT with a predetermined energy gap which is useful in nanoelectronic devices.     

Interaction of Methane with Single-Walled Carbon Nanotubes： Role of Defects,Curvature and Nanotubes Type

We investigate the interaction of single-walled carbon nanotubes （SWCNTs） and methane molecule from the first principles. Adsorption energies are calculated, and methane affinities for the typical semiconducting and metallic nanotubes are compared. We also discuss role of the structural defects and nanotube curvature on the adsorption capability of the SWCNTs. We could observe larger adsorption energies for the metallic CNTs in comparison with the semiconducting CNTs. The obtained results for the zig zag nanotubes with various diameters reveal that the adsorption energy is higher for nanotubes with larger diameters. For defected tubes the adsorption energies are calculated for various configurations such as methane molecule approaching to the defect sites pentagon, hexagon, and heptagon in the tube surface. The results show that the introduce defects have an important contribution to the adsorption mechanism of the methane on SWNTs.     

Strain-induced changes in the band gap of doped carbon nanotubes

The results of a theoretical research into the band gap of strained doped carbon nanotubes of two structural modifications of the “armchair” and “zigzag” types are described. The electronic states in the doped nanotubes are considered in terms of the periodic Anderson model. Nitrogen and boron atoms are selected as donor and acceptor substitutional defects, respectively. The dependences of the band gap of the carbon nanotubes on impurity concentration and compressive and tensile strain are studied.     

Encapsulation of small fullerenes into nitrogenated holey nanotubes: a density functional theory study

Encapsulation of fullerene into nanotubes based on a C₂N sheet, known as nitrogenated holey graphene, was investigated using density functional theory. The structural and electronic properties of these carbon hybrid materials, consisting of nitrogenated holey nanotubes and a small C₂₀ fullerene, were studied. The formation energies showed that encapsulation of the fullerene into the nitrogenated holey nanotube is an exothermic process. To characterise the electronic properties, the electronic band structure and density of states of armchair and zigzag nitrogenated holey nanotubes were calculated. Filling these nanotubes with the C₂₀ fullerene resulted in a p-type semiconducting character. The energy band gap of the nitrogenated holey nanotubes decreased with fullerene encapsulation. The results are indicative of the possibility of band gap engineering by encapsulation of small fullerenes into nitrogenated holey nanotubes.     

Twisting carbon nanotubes: A molecular dynamics study

We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the thick tube is harder to be twisted while the thin tube exhibits higher ultimate twisting ratio. For multi-walled nanotubes, the zigzag tube is found to be able to stand more deformation than the armchair one. We observed the surface transformation during twisting. Formation of structural defects is observed prior to fracture.     

曲率效应对超小碳纳米管电子性质的影响

在考虑曲率效应的情况下,在螺旋坐标系下解析地推导了非手性的碳纳米管(SWNTs)(包括扶手椅型和锯齿型)的能量色散关系,并分析了曲率效应对超小扶手椅型SWNTs的能带、能隙和导电能力及其对超小锯齿型SWNTs(包括扶手椅型和锯齿型)的能隙的影响.     

Low-energy electronic properties of pairs of identical carbon nanotubes

The tight-binding model is employed to study the low-energy electronic properties of aligned pairs of identical single-wall carbon nanotubes with the intertube interactions. The rotational symmetry about the tube axes is totally broken, and the intertube interactions hybridize the atomic states on each tube to create new sub-bands. Sub-band spacing, sub-band curvature, band-edge states, and energy gaps are sensitive to stacking types and are also dependent on the radius and the chirality of the tubes. The systems could be metal, semimetal, or semiconductor depending on their stacking types. In particular, an armchair pair keeps the band structures linear like a single tube if the pair has a glide symmetry with respect to the plane between its constituent tubes. Breaking this symmetry makes the pair semimetallic or semiconducting. However, there are no such properties for chiral and zigzag pairs. The variations in electronic structures of these pairs are more complicated and more sensitive to the tube radii. Instead of being like a rope or a large bundle, the stacking-type dependent behavior is more similar to commensurate double-wall carbon nanotubes.     

管长和管径对单壁碳纳米管电导的影响

基于紧束缚模型，发展转移矩阵方法研究了单壁碳纳米管的导电性质.研究表明，由于卷曲效应，锯齿型(3k,0)管(k为整数)出现窄的电导沟，其大小与能隙一致.在费米能附近，电子输运不仅与管径和管长紧密相关，而且电子在不同能量下可能出现弹道的、扩散的和经典的三种不同输运特征. 关键词： 碳纳米管 转移矩阵 电导     

Combined Effect of Uniaxial Strain and Magnetic Field on the Exciton States in Semiconducting Single-Walled Carbon Nanotubes

The exciton states of semiconducting carbon nanotubes are calculated by a tight-binding model supplemented by Coulomb interactions under the combined effect of uniaxial strain and magnetic field. It is found that the excitation energies and absorption spectra of zigzag tubes(11,0) and(10,0) show opposite trends with the strain under the action of the magnetic field. For the(11,0) tube, the excitation energy decreases with the increasing uniaxial strain, with a splitting appearing in the absorption spectra. For the(10,0) tube, the variation trend firstly increases and then decreases, with a reversal point appearing in the absorption spectra. More interesting,at the reversal point the intensity of optical absorption is the largest because of the degeneracy of the two bands nearest to the Fermi Level, which is expected to be observed in the future experiment. The similar variation trend is also exhibited in the binding energy for the two kinds of semiconducting tubes.     

形变碳纳米管场效应晶体管的电学性质

在紧束缚理论的基础上,推导出轴向拉伸和扭转形变时碳纳米管（CNT）的能带公式.结果显示拉伸和扭转形变都可以改变CNT的导电性质,在金属型和半导体型之间转变,特别是对于锯齿型CNT,根据n 与3的余数关系,在拉伸和扭转中分别显示出三种不同的变化规律.进一步应用场效应晶体管Natori理论模拟计算形变对CNT场效应晶体管的电流-电压特性的影响,锯齿型CNT根据n 与3的余数关系表现出不同的电流变化趋势,而对于扶手椅型CNT轴向拉伸不改变电流;在扭转形变时,CNT电流急剧升高,特别是扶手椅型CNT.锯齿型CNT和扶手椅型CNT的电流随扭转角度和外电压行为明显不同.在某些特定的扭转角度,电流随扭转角度变化非常显著,显示出锯齿型CNT和扶手椅型CNT发生半导体型与金属型之间的转变. 关键词： 碳纳米管 紧束缚理论 费米能级 能带结构     

New class of non-carbon AlP nanotubes: Structure and electronic properties

A new class of non-carbon nanotubes based on Group III and Group V elements (aluminum and phosphorus, respectively) is considered. The equilibrium geometry, energy characteristics, and electronic structure of the AlP nanotubes were calculated using the density functional theory. These calculations demonstrated that the AlP nanotubes are energetically stable structures. It was found that a low strain energy (approximately 0.01–0.07 eV) is required for rolling a two-dimensional hexagonal AlP structure into a tube. The AlP nanotubes are found to be wide-band-gap semiconductors with a band gap of 2.05–3.73 eV with direct (for the zigzag type) or indirect (for the armchair type) transitions between the top of the valence band and the bottom of the conduction band. The band gap of these nanotubes increases with the tube diameter, approaching the band gap of a two-dimensional hexagonal AlP layer.     

卷曲方式对Rh原子在单壁碳纳米管内外吸附的影响

碳纳米管曲率与卷曲方式是同时存在并影响金属原子在碳纳米管内外吸附行为的重要因素, 单独研究卷曲方式对金属吸附行为的影响较困难. 选取曲率相近、卷曲方式不同的扶手椅型(6, 6)、锯齿型(10, 0)与手性(8, 4)单壁碳纳米管(SWCNT), 利用密度泛函理论研究了Rh原子在SWCNT内外的吸附行为. 构型优化表明:由于SWCNT卷曲方式不同, 导致Rh原子在(6, 6),(10, 0)与(8, 4)SWCNT内外吸附的稳定构型不同; 不同卷曲方式亦使SWCNT与Rh原子相互作用的C原子不同, 导致Rh 关键词： 密度泛函理论 单壁碳纳米管 Rh原子 卷曲方式     

Universal features of quantized thermal conductance of carbon nanotubes

The universal features of quantized thermal conductance of carbon nanotubes (CNTs) are revealed through a theoretical analysis based on the Landauer theory of heat transport. The phonon-derived thermal conductance of semiconducting CNTs exhibits a universal quantization in the low-temperature limit, independent of the radius or atomic geometry. The temperature dependence follows a single curve given in terms of temperature scaled by the phonon energy gap. The thermal conductance of metallic CNTs has an additional contribution from electronic states, which also exhibits quantized behavior up to room temperature.     

Electronic transport across a junction between armchair graphene nanotube and zigzag nanoribbon

Based on the well known nearest-neighbor tight-binding approximation for graphene, an exact expression for the electronic conductance across a zigzag nanoribbon/armchair nanotube junction is presented for non-interacting electrons. The junction results from the removal of a half-row of zigzag dimers in armchair nanotube, or equivalently by partial rolling of zigzag nanoribbon and insertion of a half-row of zigzag dimers in between. From the former point of view, a discrete form of Dirichlet condition is imposed on a zigzag half-line of dimers assuming the vanishing of wave function outside the physical structure. A closed form expression is provided for the reflection and transmission moduli for the outgoing wave modes for each given electronic wave mode incident from either side of the junction. It is demonstrated that such a contact junction between the nanotube and nanoribbon exhibits negligible backscattering, and the transmission has been found to be nearly ballistic. In contrast to the previously reported studies for partially unzipped carbon nanotubes (CNTs), using the same tight binding model, it is found that due to the “defect” there is certain amount of mixing between the electronic wave modes with even and odd reflection symmetries. But the junction remains a perfect valley filter for CNTs at certain energy ranges. Applications aside from the electronic case, include wave propagation in quasi-one-dimensional honeycomb structures of graphene-like constitution. The paper includes several numerical calculations, analytical derivations, and graphical results, which complement the provision of succinct closed form expressions.     

Stability and electronic structure of single-walled InN nanotubes

Based on density functional theory calculations, we predict the stability and electronic structures of single-walled indium nitride (InN) nanotubes. Compared with other group III-nitride nanotubes with a similar diameter, strain energies of InN nanotubes relative to their graphitic sheet are the lowest, suggesting the possibility of the formation of InN nanotubes. Considering the stability of a graphitic InN sheet, InN nanotubes are in metastable states with the stability between GaN nanotubes and AlN nanotubes. Contrary to the case of carbon nanotubes and BN nanotubes, the bond-length of both horizontal and vertical In–N bonds in InN nanotubes decreases as the tube diameter increases. InN nanotubes are all semiconductors with an almost constant band gap of about 1 eV. The existence of a direct gap in zigzag InN nanotubes and the small band gap indicate that they may have potential applications in light emitting devices and solar cells.     

A computational prediction of total carbo-merization on single-walled carbon nanotubes

The total carbo-mer of single-walled carbon nanotubes (C-SWCNTs) are constructed by inserting two sp carbon atoms into each C-C bond in pristine single-walled carbon nanotubes (SWCNTs). The geometric, mechanical and electronic properties for these novel structures are investigated by self-consistent-field crystal calculations. The calculated zigzag and chiral C-SWCNTs are all small gap semiconductors, whereas the metallic property is still kept in the armchair C-SWCNT. The calculated Young's moduli of C-SWCNTs are smaller than those of SWCNTs. Our calculations show that the zigzag C-SWCNTs have higher mobility than the corresponding SWCNTs. Moreover, the calculated mobility of the C-SWCNTs has a periodic change with the change of the tube diameters.