David Tománek

Crystalline Ropes of Metallic Carbon Nanotubes

Fullerene single-wall nanotubes (SWNTs) were produced in yields of more than 70 percent by condensation of a laser-vaporized carbon-nickel-cobalt mixture at 1200°C. X-ray diffraction and electron microscopy showed that these SWNTs are nearly uniform in diameter and that they self-organize into “ropes,” which consist of 100 to 500 SWNTs in a two-dimensional triangular lattice with a lattice constant of 17 angstroms. The x-ray form factor is consistent with that of uniformly charged cylinders 13.8 ± 0.2 angstroms in diameter. The ropes were metallic, with a single-rope resistivity of <10−4 ohm-centimeters at 300 kelvin. The uniformity of SWNT diameter is attributed to the efficient annealing of an initial fullerene tubelet kept open by a few metal atoms; the optimum diameter is determined by competition between the strain energy of curvature of the graphene sheet and the dangling-bond energy of the open edge, where growth occurs. These factors strongly favor the metallic (10,10) tube with C5v symmetry and an open edge stabilized by triple bonds.

Unusually High Thermal Conductivity of Carbon Nanotubes

Combining equilibrium and nonequilibrium molecular dynamics simulations with accurate carbon potentials, we determine the thermal conductivity lambda of carbon nanotubes and its dependence on temperature. Our results suggest an unusually high value, lambda approximately 6600 W/m K, for an isolated (10,10) nanotube at room temperature, comparable to the thermal conductivity of a hypothetical isolated graphene monolayer or diamond. Our results suggest that these high values of lambda are associated with the large phonon mean free paths in these systems; substantially lower values are predicted and observed for the basal plane of bulk graphite.

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility

We introduce the 2D counterpart of layered black phosphorus, which we call phosphorene, as an unexplored p-type semiconducting material. Same as graphene and MoS2, single-layer phosphorene is flexible and can be mechanically exfoliated. We find phosphorene to be stable and, unlike graphene, to have an inherent, direct, and appreciable band gap. Our ab initio calculations indicate that the band gap is direct, depends on the number of layers and the in-layer strain, and is significantly larger than the bulk value of 0.31-0.36 eV. The observed photoluminescence peak of single-layer phosphorene in the visible optical range confirms that the band gap is larger than that of the bulk system. Our transport studies indicate a hole mobility that reflects the structural anisotropy of phosphorene and complements n-type MoS2. At room temperature, our few-layer phosphorene field-effect transistors with 1.0 μm channel length display a high on-current of 194 mA/mm, a high hole field-effect mobility of 286 cm(2)/V·s, and an on/off ratio of up to 10(4). We demonstrate the possibility of phosphorene integration by constructing a 2D CMOS inverter consisting of phosphorene PMOS and MoS2 NMOS transistors.Preceding the current interest in layered materials for electronic applications, research in the 1960s found that black phosphorus combines high carrier mobility with a fundamental band gap. We introduce its counterpart, dubbed few-layer phosphorene, as a new 2D p-type material. Same as graphene and MoS2, phosphorene is flexible and can be mechanically exfoliated. We find phosphorene to be stable and, unlike graphene, to have an inherent, direct and appreciable band-gap that depends on the number of layers. Our transport studies indicate a carrier mobility that reflects its structural anisotropy and is superior to MoS2. At room temperature, our phosphorene field-effect transistors with 1.0 um channel length display a high on-current of 194 mA/mm, a high hole field-effect mobility of 286 cm2/Vs, and an on/off ratio up to 1E4. We demonstrate the possibility of phosphorene integration by constructing the first 2D CMOS inverter of phosphorene PMOS and MoS2 NMOS transistors.

Unraveling Nanotubes: Field Emission from an Atomic Wire

Field emission of electrons from individually mounted carbon nanotubes has been found to be dramatically enhanced when the nanotube tips are opened by laser evaporation or oxidative etching. Emission currents of 0.1 to 1 microampere were readily obtained at room temperature with bias voltages of less than 80 volts. The emitting structures are concluded to be linear chains of carbon atoms, Cn, (n = 10 to 100), pulled out from the open edges of the graphene wall layers of the nanotube by the force of the electric field, in a process that resembles unraveling the sleeve of a sweater.

Designing electrical contacts to MoS2 monolayers: a computational study.

Studying the reason why single-layer molybdenum disulfide (MoS2) appears to fall short of its promising potential in flexible nanoelectronics, we find that the nature of contacts plays a more important role than the semiconductor itself. In order to understand the nature of MoS2/metal contacts, we perform ab initio density functional theory calculations for the geometry, bonding, and electronic structure of the contact region. We find that the most common contact metal (Au) is rather inefficient for electron injection into single-layer MoS2 and propose Ti as a representative example of suitable alternative electrode materials.

A novel hybrid carbon material

Both fullerenes and single-walled carbon nanotubes (SWNTs) exhibit many advantageous properties. Despite the similarities between these two forms of carbon, there have been very few attempts to physically merge them. We have discovered a novel hybrid material that combines fullerenes and SWNTs into a single structure in which the fullerenes are covalently bonded to the outer surface of the SWNTs. These fullerene-functionalized SWNTs, which we have termed NanoBuds, were selectively synthesized in two different one-step continuous methods, during which fullerenes were formed on iron-catalyst particles together with SWNTs during CO disproportionation. The field-emission characteristics of NanoBuds suggest that they may possess advantageous properties compared with single-walled nanotubes or fullerenes alone, or in their non-bonded configurations.

Designing Electrical Contacts toMoS2Monolayers: A Computational Study

Studying the reason why single-layer molybdenum disulfide (MoS2) appears to fall short of its promising potential in flexible nanoelectronics, we find that the nature of contacts plays a more important role than the semiconductor itself. In order to understand the nature of MoS2/metal contacts, we perform ab initio density functional theory calculations for the geometry, bonding, and electronic structure of the contact region. We find that the most common contact metal (Au) is rather inefficient for electron injection into single-layer MoS2 and propose Ti as a representative example of suitable alternative electrode materials.

Structural rigidity and low frequency vibrational modes of long carbon tubules

We have studied the low frequency vibrational modes and the structural rigidity of long graphitic carbon tubules consisting of 100, 200, and 400 atoms. Our calculations have been performed using an empirical Keating Hamiltonian with parameters determined from first principles. We have found the “beam bending” mode to be one of the softest modes in these structures. The corresponding beam rigity of a “bucky tube” is compared to an found to exceed the highest values found in presently available materials.

Phase coexistence and metal-insulator transition in few-layer phosphorene: a computational study.

Based on ab initio density functional calculations, we propose γ-P and δ-P as two additional stable structural phases of layered phosphorus besides the layered α-P (black) and β-P (blue) phosphorus allotropes. Monolayers of some of these allotropes have a wide band gap, whereas others, including γ-P, show a metal-insulator transition caused by in-layer strain or changing the number of layers. An unforeseen benefit is the possibility to connect different structural phases at no energy cost. This becomes particularly valuable in assembling heterostructures with well-defined metallic and semiconducting regions in one contiguous layer.

Improved carrier mobility in few-layer MoS2 field-effect transistors with ionic-liquid gating

We report the fabrication of ionic liquid (IL)-gated field-effect transistors (FETs) consisting of bilayer and few-layer MoS2. Our transport measurements indicate that the electron mobility μ ≈ 60 cm(2) V(-1) s(-1) at 250 K in IL-gated devices exceeds significantly that of comparable back-gated devices. IL-FETs display a mobility increase from ≈ 100 cm(2) V(-1) s(-1) at 180 K to ≈ 220 cm(2) V(-1) s(-1) at 77 K in good agreement with the true channel mobility determined from four-terminal measurements, ambipolar behavior with a high ON/OFF ratio >10(7) (10(4)) for electrons (holes), and a near ideal subthreshold swing of ≈ 50 mV/dec at 250 K. We attribute the observed performance enhancement, specifically the increased carrier mobility that is limited by phonons, to the reduction of the Schottky barrier at the source and drain electrode by band bending caused by the ultrathin IL dielectric layer.