Teng Yang

Optimal electromagnetic-wave absorption by enhanced dipole polarization in Ni/C nanocapsules

Electromagnetic-wave (EMW) absorption by Ni/C nanocapsules with similar permeability but different permittivity mainly due to differences in the graphite-shell thickness has been investigated. The optimal working frequency could appear at S-band and C-band and considerable strong EMW absorption was achieved. For the optimal Ni/C nanocapsules, a reflection loss exceeding −20 dB was reached from 2.6 to 8.2 GHz with a maximum value of −40 dB at 3 GHz. The improved absorption can be attributed to an optimal electromagnetic match and an enhanced dipole polarization upon increasing of shell thickness.

Direct Observation of Optically Induced Transient Structures in Graphite Using Ultrafast Electron Crystallography

We use ultrafast electron crystallography to study structural changes induced in graphite by a femtosecond laser pulse. At moderate fluences of < or =21 mJ/cm2, lattice vibrations are observed to thermalize on a time scale of approximately 8 ps. At higher fluences approaching the damage threshold, lattice vibration amplitudes saturate. Following a marked initial contraction, graphite is driven nonthermally into a transient state with sp3-like character, forming interlayer bonds. Using ab initio density functional calculations, we trace the governing mechanism back to electronic structure changes following the photoexcitation.

High pressure effect on structure, electronic structure, and thermoelectric properties of MoS2

We systematically study the effect of high pressure on the structure, electronic structure, and transport properties of 2H-MoS2, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation shows a vanishing anisotropy in the rate of structural change at around 25 GPa, in agreement with the experimental data. A conversion from van der Waals to covalent-like bonding is seen. Concurrently, a transition from semiconductor to metal occurs at 25 GPa from band structure calculation. Our transport calculations also find pressure-enhanced electrical conductivities and significant values of the thermoelectric figure of merit over a wide temperature range. Our study supplies a new route to improve the thermoelectric performance of MoS2 and of other transition metal dichalcogenides by applying hydrostatic pressure.

Strain-induced magnetism in MoS2 monolayer with defects

The strain-induced magnetism is observed in single-layer MoS2 with atomic single vacancies from density functional calculations. Calculated magnetic moment is no less than 2 μB per vacancy defect. The strain-induced band gap closure is concurrent with the occurrence of the magnetism. Possible physical mechanism of the emergence of strain-induced magnetism is illustrated. We also demonstrate the possibility to test the predicted magnetism in experiment. Our study may provide an opportunity for the design of new type of memory-switching or logic devices by using earth-rich nonmagnetic materials MoS2.

Self-assembly of long chain alkanes and their derivatives on graphite

We combine scanning tunneling microscopy (STM) measurements with ab initio calculations to study the self-assembly of long chain alkanes and related alcohol and carboxylic acid molecules on graphite. For each system, we identify the optimum adsorption geometry and explain the energetic origin of the domain formation observed in the STM images. Our results for the hierarchy of adsorbate-adsorbate and adsorbate-substrate interactions provide a quantitative basis to understand the ordering of long chain alkanes in self-assembled monolayers and ways to modify it using alcohol and acid functional groups.

Double resonance Raman modes in monolayer and few-layer MoTe2

We study the second-order Raman process of mono- and few-layer MoTe2, by combining ab initio density functional perturbation calculations with experimental Raman spectroscopy using 532, 633, and 785 nm excitation lasers. The calculated electronic band structure and the density of states show that the resonance Raman process occurs at the M point in the Brillouin zone, where a strong optical absorption occurs due to a logarithmic Van Hove singularity of the electronic density of states. The double resonance Raman process with intervalley electron-phonon coupling connects two of the three inequivalent M points in the Brillouin zone, giving rise to second-order Raman peaks due to theM-point phonons. The calculated vibrational frequencies of the second-order Raman spectra agree with the observed laser-energy-dependent Raman shifts in the experiment.

In situ oxidation of carbon-encapsulated cobalt nanocapsules creates highly active cobalt oxide catalysts for hydrocarbon combustion.

Combustion catalysts have been extensively explored to reduce the emission of hydrocarbons that are capable of triggering photochemical smog and greenhouse effect. Palladium as the most active material is widely applied in exhaust catalytic converter and combustion units, but its high capital cost stimulates the tremendous research on non-noble metal candidates. Here we fabricate highly defective cobalt oxide nanocrystals via a controllable oxidation of carbon-encapsulated cobalt nanoparticles. Strain gradients induced in the nanoconfined carbon shell result in the formation of a large number of active sites featuring a considerable catalytic activity for the combustion of a variety of hydrocarbons (methane, propane and substituted benzenes). For methane combustion, the catalyst displays a unique activity being comparable or even superior to the palladium ones.

Skyrmion ground state and gyration of skyrmions in magnetic nanodisks without the Dzyaloshinsky-Moriya interaction

We show by micromagnetic simulations that a spontaneous skyrmion ground state can exist in Co/Ru/Co nanodisks without the Dzyaloshinsky-Moriya interaction, which can remain stable in the applied magnetic field along the +z direction even up to 0.44 T. The guiding center (Rx,Ry) of skyrmion defined by the moments of the topological density presents a gyration with a star-like trajectory in a pulsed magnetic field and a hexagonal trajectory after the field is switched off, which is different from that of a vortex or bubble. One of the coupled skyrmions could move without an external magnetic field, just induced by the motion of the other one due to stronginterlayermagnetostaticinteractions.Thisworkshedslightonhowskyrmionscanbediscoveredinvarious (not limited to magnetic) systems with competing energies and contributes to the understanding of the dynamical properties of skyrmions.

In-plane optical anisotropy of layered gallium telluride

Layered gallium telluride (GaTe) has attracted much attention recently, due to its extremely high photoresponsivity, short response time, and promising thermoelectric performance. Different from most commonly studied two-dimensional (2D) materials, GaTe has in-plane anisotropy and a low symmetry with the C2h(3) space group. Investigating the in-plane optical anisotropy, including the electron-photon and electron-phonon interactions of GaTe is essential in realizing its applications in optoelectronics and thermoelectrics. In this work, the anisotropic light-matter interactions in the low-symmetry material GaTe are studied using anisotropic optical extinction and Raman spectroscopies as probes. Our polarized optical extinction spectroscopy reveals the weak anisotropy in optical extinction spectra for visible light of multilayer GaTe. Polarized Raman spectroscopy proves to be sensitive to the crystalline orientation of GaTe, and shows the intricate dependences of Raman anisotropy on flake thickness, photon and phonon energies. Such intricate dependences can be explained by theoretical analyses employing first-principles calculations and group theory. These studies are a crucial step toward the applications of GaTe especially in optoelectronics and thermoelectrics, and provide a general methodology for the study of the anisotropy of light-matter interactions in 2D layered materials with in-plane anisotropy.

Ab initio studies of the effect of nanoclusters on magnetostriction of Fe1−xGax alloys

Using the density functional calculations, we investigated the effect of nanoprecipitation on the magnetostriction of Fe(1-x)Ga(x) alloys. While the B2-like FeGa clusters undergo slight tetragonal distortion, D0(3)-like FeGa clusters remain cubic in the Fe matrix. Moreover, we found that B2-like nanostructures produce negative magnetostriction, whereas D0(3)-like nanostructures give small positive magnetostriction in the hypothetical inhomogeneous structures. Therefore, the formation of nanoscale precipitates cannot be the reason for the extraordinary enhancement of magnetostriction of Fe(1-x)Ga(x) alloys