In this paper, we study how the distribution of net charges in carbon nanotubes can be influenced by substrate and external electric fields, using theoretical calculations based on an extension of the atomic charge-dipole model. We find that the charge enhancement becomes less significant when the tube gets closer to substrate or when the dielectric constant of substrate increases. It is demonstrated that net charges can be shifted to one side of tube by longitudinal electric fields and the polarity of charges can be locally changed, while transversal fields give much less influence on the charge enhancement. These properties could be generalized for other metallic or semiconducting nano/microwires and tubes.
We present a study on the mechanical configuration and the electronic properties of semiconducting carbon nanotubes supported by partially depassivated silicon substrates, as inferred from topographic and spectroscopic data acquired with a room-temperature ultrahigh vacuum scanning tunneling microscope and density-functional theory calculations. A mechanical distortion and doping for semiconducting carbon nanotubes on Si(100)-(2x1):H with hydrogen-depassivated stripes up to 100 Angstrom wide are ascertained from both experiment and theory. The results presented here point towards novel and loc…
We demonstrate a substrate-supported thermometry platform to measure thermal conduction in nanomaterials like graphene, with no need to suspend them. We use three-dimensional simulations and careful uncertainty analysis to optimize the platform geometry and to obtain the sample thermal conductivity. The lowest thermal sheet conductance that can be sensed with <50% error is ~25 nW/K at room temperature, indicating applicability of this platform to graphene or polymer thin films, nanotube or nanowire arrays, even a single Si nanowire. The platform can also be extended to plastic substrates, and …
Prevalence of electronic gadgets has been on the rise and among several considerations that are important for furthering frontiers of utility of new gadgets is mechanical flexibility of electronic systems. Flexible electronics require functional materials to be held by flexible substrates that can be bent to small radii of curvature. In addition, the functionality of the active material has to remain intact during the process of bending. There have been challenges in the transfer process of functional materials onto flexible substrates as well as challenges in maintaining the functionality of …
Hexagonal boron nitride is widely used as a substrate for two-dimensional materials in both electronic and photonic devices. Here, we demonstrate that two-dimensional hexagonal boron nitride is also an ideal substrate for one-dimensional single-walled carbon nanotubes. Nanotubes directly attached to hexagonal boron nitride show bright photoluminescence with narrow linewidth at room temperature, comparable to air-suspended nanotubes. Using photoluminescence excitation spectroscopy, we unambiguously assign the chiralities of nanotubes on boron nitride by tracking individual tubes before and afte…
Hexagonal boron nitride (h-BN) is unique among two-dimensional materials, with a large band gap (~6 eV) and high thermal conductivity (>400 W/m/K), second only to diamond among electrical insulators. Most electronic studies to date have relied on h-BN exfoliated from bulk crystals; however, for scalable applications the material must be synthesized by methods such as chemical vapor deposition (CVD). Here, we demonstrate single- and few-layer h-BN synthesized by CVD on single crystal platinum and on carbon nanotube (CNT) substrates, also comparing these films with h-BN deposited on the more com…
It is shown by the method of molecular dynamics using a chain model that a multilayer packaging of identical single-walled carbon nanotubes with a diameter of D>2.5 nm located on a flat substrate is a multistable system. The system has many stationary states, which are characterized by the portion of collapsed nanotubes. The thickness of the package monotonically decreases with an increase in the portion of such nanotubes. For nanotubes with a chirality index (60,0), depending on the portion of collapsed nanotubes, the thickness of the 11-layer package can vary from 12 to 36 nm. All stationary…
We study heat dissipation from a (10,10) CNT to a SiO2 substrate using equilibrium and non-equilibrium classical molecular dynamics. The CNT-substrate thermal boundary conductance (TBC) is computed both from the relaxation time of the CNT-substrate temperature difference, and from the time autocorrelation function of the interfacial heat flux at equilibrium (Green-Kubo relation). The power spectrum of interfacial heat flux fluctuation and the time evolution of the internal CNT energy distribution suggest that: 1) thermal coupling is dominated by long wavelength phonons between 0-10 THz, 2) hig…
The unique topology and exceptional properties of carbon nanoscrolls (CNSs) have inspired unconventional nano-device concepts, yet the fabrication of CNSs remains rather challenging. Using molecular dynamics simulations, we demonstrate the spontaneous formation of a CNS from graphene on a substrate, initiated by a carbon nanotube (CNT). The rolling of graphene into a CNS is modulated by the CNT size, the carbon-carbon interlayer adhesion, and the graphene-substrate interaction. A phase diagram emerging from the simulations can offer quantitative guideline toward a feasible and robust physical …
We present a detailed study of the static enhancement effects of electric charges in micron-length single-walled carbon nanotubes, using theoretically an atomic charge-dipole model and experimentally electrostatic force microscopy. We demonstrate that nanotubes exhibit at their ends surprisingly weak charge enhancements which decrease with the nanotube length and increase with the nanotube radius. A quantitative agreement is obtained between theory and experiments.
Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp2 carbon-based nanodevices. To evaluate whether such enhanced properties would remain under various realistic conditions, we investigate the structural and electronic properties of semiconducting carbon nanotubes on perfect and defective hexagonal boron nitride sheets under an external electric field as well as with a metal impurity, using density functional theory. We verify that the use of a perfect hexagonal boron nitride sheet as a substrate indeed improves the device performances of…
Allotropes of carbon, including one-dimensional carbon nanotubes and two-dimensional graphene sheets, continue to draw attention as promising platforms for probing the physics of electrons in lower dimensions. Recent research has shown that the electronic properties of graphene multilayers are exquisitely sensitive to the relative orientation between sheets, and in the bilayer case exhibit strong electronic correlations when close to a magic twist angle. Here, we investigate the electronic properties of a carbon nanotube deposited on a graphene sheet by deriving a low-energy theory that accoun…
Diazonium reactions with carbon nanotubes form optical $sp^3$ defects that can be used in optical and electrical circuits. We investigate a direct on-device reaction supported by confined laser irradiation and present a technique where an arbitrary carbon nanotube can be preferentially functionalized within a device by matching the light frequency with its transition energy. An exemplary reaction was carried out between (9,7) nanotube and 4-bromobenzenediazonium tetrafluoroborate. The substrate supported nanotubes of multiple semiconducting chiralities were locally exposed to laser light while…
We study high-field electrical breakdown and heat dissipation from carbon nanotube (CNT) devices on SiO2 substrates. The thermal "footprint" of a CNT caused by van der Waals interactions with the substrate is revealed through molecular dynamics (MD) simulations. Experiments and modeling find the CNT-substrate thermal coupling scales proportionally to CNT diameter and inversely with SiO2 surface roughness (~d/Δ). Comparison of diffuse mismatch modeling (DMM) and data reveals the upper limit of thermal coupling ~0.4 W/K/m per unit length at room temperature, and ~0.7 W/K/m at 600 C for the large…
Carbon nanotubes (CNTs) have found plenty of applications in electronics, sensing, actuation, mechanical structures, etc. There is a growing demand to produce large scale arrays of CNTs that can satisfy the requirements of cost effective, quick and relatively simpler methods of growth. The other conflicting requirement is to produce very high quality of CNTs in very high densities and volumes. There has been considerable research that has gone into resolving the above mentioned issues. Here we show that a significantly simple and quick method of growing CNTs using Al-Fe thin film catalysts can…
We introduce a novel nanofabrication technique to directly deposit catalyst pads for the chemical vapor deposition synthesis of single-walled carbon nanotubes (SWCNTs) at any desired position on a substrate by Gallium focused ion beam (FIB) induced deposition of silicon oxide thin films from the metalorganic Tetraethyl orthosilicate (TEOS) precursor. A high resolution in the positioning of the SWCNTs is naturally achieved as the imaging and deposition by FIB are conducted concurrently in situ at the same selected point on the substrate. This technique has substantial advantages over the curren…
In this letter, we demonstrate a strong dependence of the electrostatic deformation of doubly-clamped single-walled carbon nanotubes on both the field strength and the tube length, using molecular simulations. Metallic nanotubes are found to be more sensitive to an electric field than semiconducting ones of the same size. For a given electric field, the induced deformation increases with tube length but decreases with tube radius. Furthermore, it is found that nanotubes can be more efficiently bent in a center-oriented transverse electric field.
Electrostatic screening between carbon nanotubes (CNTs) in a small CNT bundle leads to a switching behavior induced by electric field perpendicular to the bundle axis. Using a first-principles method, we investigate the electronic structures of bundles consisting of two or three CNTs and the effects of the electric field applied perpendicular to the bundle axis. The applied field causes band gap closure in semiconducting bundles, while a gap opening occurs in metallic ones, which enables considerable modulation of bundle conductivity. The modulation effect originates from symmetry breaking due…
A method is introduced to isolate and measure the electrical transport properties of individual single-walled carbon nanotubes (SWNTs) aligned on an ST-cut quartz, from room temperature down to 2 K. The diameter and chirality of the measured SWNTs are accurately defined from Raman spectroscopy and atomic force microscopy (AFM). A significant up-shift in the G-band of the resonance Raman spectra of the SWNTs is observed, which increases with increasing SWNTs diameter, and indicates a strong interaction with the quartz substrate. A semiconducting SWNT, with diameter 0.84 nm, shows Tomonaga-Lutti…
How carbon nanotubes behave in an external electric field? What will be the relation between the intensity of the electric field and the tube's deformation? What are the geometry effects on the response of carbon nanotubes to electric fields? To answer these questions, we have developed a new combined computational technique to study electrostatic field induced deformations of carbon nanotubes. In this work, we find that the deflection angle of cantilevered semiconducting single-walled carbon nanotubes is proportional to the square of the electric field strength, and the tubes can be most bent…
Under the application of electrical currents, metal nanocrystals inside carbon nanotubes can be bodily transported. We examine experimentally and theoretically how an iron nanocrystal can pass through a constriction in the carbon nanotube with a smaller cross-sectional area than the nanocrystal itself. Remarkably, through in situ transmission electron imaging and diffraction, we find that, while passing through a constriction, the nanocrystal remains largely solid and crystalline and the carbon nanotube is unaffected. We account for this behavior by a pattern of iron atom motion and rearrangem…
Electric Field-Dependent Charge-Carrier Velocity in Semiconducting Carbon Nanotubes
研究了高偏压下具有肖特基势垒接触的半导体单壁纳米管（SWNTs）中的电荷输运。我们观察到几乎对称的双极传输与电子和空穴电流显着超过25微安，在金属单壁碳纳米管由于光学声子发射报告的电流极限。在单极状态下，研究了四种简单的场相关速度模型（弹道、电流饱和、速度饱和和恒定迁移率）;饱和速度为2 x 10^7 cm/s的速度饱和模型可以最好地解释高偏压行为。
We report a new approach to the thermal conductivity manipulation -- substrate coupling. Generally, the phonon scattering with substrates can decrease the thermal conductivity, as observed in recent experiments. However, we find that at certain regions, the coupling to substrates can increase the thermal conductivity due to a reduction of anharmonic phonon scattering induced by shift of the phonon band to the low wave vector. In this way, the thermal conductivity can be efficiently manipulated via coupling to different substrates, without changing or destroying the material structures. This id…
We use infrared thermometry of carbon nanotube network (CNN) transistors and find the formation of distinct hot spots during operation. However, the average CNN temperature at breakdown is significantly lower than expected from the breakdown of individual nanotubes, suggesting extremely high regions of power dissipation at the nanotube junctions. Statistical analysis and comparison with a thermal model allow the extraction of the average tube-tube junction thermal resistance, ~4.4x10^11 K/W (thermal conductance ~2.27 pW/K). This indicates that nanotube junctions have a much greater impact on C…
The structure and motion of carbon and h-BN nanotubes (NTs) deposited on graphene is inquired theoretically by simulations based on state-of-the-art interatomic force fields. Results show that any typical cylinder-over-surface approximation is essentially inaccurate. NTs tend to flatten at the interface with the substrate and upon driving they can either roll or slide depending on their size and on their relative orientation with the substrate. In the epitaxially aligned orientation we find that rolling is always the main mechanism of motion, producing a kinetic friction linearly growing with …
We use molecular dynamics simulations to examine the phonon lifetimes in (10,10) carbon nano-tubes (CNTs), both when isolated and when supported on amorphous SiO2 substrates. We deter-mine the Umklapp, normal, boundary and CNT-substrate phonon scattering rates from the com-puted inverse lifetimes. Suspended CNTs have in-plane optical phonon lifetimes between 0.7-2 ps, consistent with recent experiments, but contact with the substrate leads to a lifetime reduction to the 0.6-1.3 ps range. The thermal conductivity of the supported CNT is also computed to be ~30 percent lower than that of the iso…
We observed a huge volume expansion of aligned single walled carbon nanotube (SWNT) arrays accompanied by structural transformation during electrical breakdown in vacuum. The SWNT arrays were assembled between prefabricated Pd source and drain electrodes of 2 μm separation on Si/SiO_2 substrate via dielectrophoresis. At high electrical field, the SWNT arrays erupt into large mushroom-like structure. Systematic studies with controlled electrical bias show that above a certain field SWNTs swell and transform to nanoparticles and flower-like structures with small volume increase. Further increase…
We derive an effective low-energy theory for metallic (armchair and non-armchair) single-wall nanotubes in the presence of an electric field perpendicular to the nanotube axis, and in the presence of magnetic fields, taking into account spin-orbit interactions and screening effects on the basis of a microscopic tight binding model. The interplay between electric field and spin-orbit interaction allows us to tune armchair nanotubes into a helical conductor in both Dirac valleys. Metallic non-armchair nanotubes are gapped by the surface curvature, yet helical conduction modes can be restored in …
We perform first-principles calculations to investigate the structural and electronic properties of metal-doped (10, 0) carbon nanotubes (CNTs) on a single hexagonal boron nitride (hBN) sheet in the presence of an external electric field. We consider K, Cl and Ni atoms as dopants to study the dependence of the electronic properties of the CNT on doping polarity and concentration. The electric field strength is varied from -0.2 V/Åto +0.2 V/Åto explore the effects of an external electric field on the electronic structures. Although the electronic energy bands of the hBN sheet are modified in ac…
We consider a semiconducting carbon nanotube (CNT) laying on a ferromagnetic insulating sub-strate with one end depassing the substrate and suspended over a metallic gate. We assume that the polarised substrate induces an exchange interaction acting as a local magnetic field for the electrons in the non-suspended CNT side. Generalizing the approach of I. Snyman and Yu.V. Nazarov [Phys. Rev. Lett. 108, 076805 (2012)] we show that one can generate electrostatically a tun-able spin-polarized polaronic state localized at the bending end of the CNT. We argue that at low temperatures manipulation an…
Spectroscopic, time-resolved scanning photocurrent microscopy is shown to distinguish the intrinsic photoresponse of monodisperse semiconducting (99%) single-walled carbon nanotubes (SWCNTs) from the extrinsic photoresponse of the substrate. A persistent positive photocurrent induced by near-IR excitation is attributed to the generation of free carriers by inter-band excitation in SWCNTs. For shorter excitation wavelengths, absorption by the Si substrate generates two types of photocurrent: a transient positive photoresponse, identified as a displacement current, and a persistent negative phot…
Electronic transport properties of carbon nanotubes are studied theoretically in the presence of external electric field E(t) by using the Boltzmann's transport with constant relaxation time. An analytical expression for the current densities of the nanotubes are obtained. It is observed that the current density-electric field characteristics of the CNs exhibit total self-induced transparency and absolute negative conductivity
We investigate combined effects of spin-orbit coupling and magnetic field in carbon nanotubes containing one or more bends along their length. We show how bends can be used to provide electrical control of confined spins, while spins confined in straight segments remain insensitive to electric fields. Device geometries that allow general rotation of single spins are presented and analyzed. In addition, capacitive coupling along bends provides coherent spin-spin interaction, including between otherwise disconnected nanotubes, completing a universal set of one- and two-qubit gates.
We consider metallic carbon nanotubes with an overlying unidirectional electrical chiral (wavevector out of the radial direction, where the axial direction is included) superlattice potential. We show that for superlattices with a wavevector close to the axial direction, the electron velocity assumes the same value as for nanotubes without superlattice. Due to an increased number of phonons with different momenta but lower electron-phonon scattering probabilities, we obtain a large enhancement of the high-voltage conductance and current sustainability in comparison with the nanotube without su…
We report a combined electronic transport and structural characterization study of small carbon nanotube bundles in field-effect transistors (FET). The atomic structures of the bundles are determined by electron diffraction using an observation window built in the FET. The single-walled nanotube bundles exhibit electrical transport characteristics sensitively dependent on the structure of individual tubes, their arrangements in the bundle, deformation due to intertube interaction, and the orientation with respect to the gate electric field. Our ab-initio simulation shows that tube deformation …
Helical modes, conducting opposite spins in opposite directions, are shown to exist in metallic armchair nanotubes in an all-electric setup. This is a consequence of the interplay between spin-orbit interaction and strong electric fields. The helical regime can also be obtained in chiral metallic nanotubes by applying an additional magnetic field. In particular, it is possible to obtain helical modes at one of the two Dirac points only, while the other one remains gapped. Starting from a tight-binding model we derive the effective low-energy Hamiltonian and the resulting spectrum.
We use numerical simulations to analyze recent experimental measurements of short-channel carbon nanotube field-effect transistors with palladium contacts. We show that the gate strongly modulates the contact properties, an effect that is distinct from that observed in Schottky barrier carbon nanotube transistors. This modulation of the contacts by the gate allows for the realization of superior subthreshold swings for short channels, and improved scaling behavior. These results further elucidate the behavior of carbon nanotube-metal contacts, and should be useful in the optimization of high-p…
We study theoretically the electron transport properties in carbon nanotubes under the influence of an external electric field E(t) using Boltzmann's equation. The current-density equation is derived. Negative differential conductivity is predicted when ωτ<<1 (quasi-static case). We observed this in the neighbourhood where the constant electric field E_o is equal to the amplitude of the AC electric field E_1 and the peak decreases with increasing E_1. This phenomenon can also be used for the generation of terahertz radiation without electric current instability.
Controlling spin current and magnetic exchange coupling by applying an electric field and achieving high spin injection efficiency at the same time in a nanostructure coupled to ferromagnetic electrodes have been the outstanding challenges in nanoscale spintronics. A relentless quest is going on to find new low dimensional materials with tunable spin dependent properties to address these challenges. Herein, we predict, from first principles, the transverse electric field induced switching in the sign of exchange coupling and tunnel magnetoresistance in a boron nitride nanotube quantum dot atta…
We study the behaviour of the non-retarded van der Waals force between a planar substrate and a single-walled carbon nanotube, assuming that the system is immersed in a liquid medium which exerts hydrostatic pressure on the tube's surface, thereby altering its cross-section profile. The shape of the latter is described as a continual structure characterized by its symmetry index $n$. Two principle mutual positions of the tube with respect to the substrate are studied: when one keeps constant the minimal separation between the surfaces of the interacting objects; when the distance from the tube…
We investigate the properties of conduction electrons in single-walled armchair carbon nanotubes in the presence of mutually orthogonal electric and magnetic fields transverse to the tube's axis. We find that the fields give rise to an asymmetric dispersion in the right- and left-moving electrons along the tube as well as a band-dependent interaction. We predict that such a nanotube system would exhibit spin-band-charge separation and a band-dependant tunneling density of states. We show that in the quantum dot limit, the fields serve to completely tune the quantum states of electrons added to…
