Materials Literature
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We report the crystal growth and structural, magnetic, conductivity, and specific heat investigations of Rb${}_{1\ensuremath{-}x}$Fe${}_{2\ensuremath{-}y}$Se${}_{2}$ single crystals with varying stoichiometry prepared by self-flux and Bridgman methods. The system exhibits a strongly anisotropic antiferromagnetic behav…
A series of triazatruxene (TAT)-functionalized Bodipy dyes were prepared by a sequence of reactions involving either cross-coupling reactions promoted by Pd complexes or a Knoevenagel reaction leading to a vinyl linker. The new dyes show large absorption coefficients and fluorescence quantum yields as well as interest…
Hardness and Young's modulus were measured by nanoindentation on a series of electrodeposited nanocrystalline nickel and nickel–iron alloys. Hardness values showed a transition from regular to inverse Hall–Petch behaviour, consistent with previous studies. There was no significant influence of grain size on the Young'…
We present exact analytical zero-energy solutions for a class of smooth-decaying potentials, showing that the full confinement of charge carriers in electrostatic potentials in graphene quantum dots and rings is indeed possible without recourse to magnetic fields. These exact solutions allow us to draw conclusions on…
Fe3O4 nanoparticles were generated on chemically reduced graphene oxide (CRG) surfaces through a controlled hydrothermal procedure. The as-synthesised nanoscaled Fe3O4/CRG composites were characterized complementarily using scanning electron microscopy, transmission electron microscopy, X-ray powder diffraction, and R…
This paper describes unprecedented bathochromic shifts (up to 970 meV) of the optical band gaps of CdS, CdSe, and PbS quantum dots (QDs) upon adsorption of an organic ligand, phenyldithiocarbamate (PTC), and the use of PTC to map the quantum confinement of specific charge carriers within the QDs as a function of their…
We present a theoretical study of the conductance of atomic junctions comprising single noble gas atoms (He, Ne, Ar, Kr, and Xe) coupled to gold electrodes. The aim is to elucidate how the presence of noble gas atoms affects the electronic transport through metallic atomic-size contacts. Our analysis, based on density…
The effect of Mg codoping and Mg deposition mode on the Fe distribution in (Ga,Fe)N layers grown by metal-organic vapor phase epitaxy is investigated. Both homogeneously and digitally Mg-codoped samples are considered and contrasted to the case of (Ga,Fe)N layers obtained without any codoping by shallow impurities. Th…
We report a multiband transport study of bilayer graphene at high carrier densities. Employing a poly(ethylene)oxide-CsClO${}_{4}$ solid polymer electrolyte gate we demonstrate the filling of the high-energy subbands in bilayer graphene samples at carrier densities $|n|\ensuremath{\geqslant}2.4\ifmmode\times\else\text…
To understand the crystal structure of n-diamond, a hydrogen-doped (H-doped) diamond model has been investigated using first principles calculations. In particular, hydrogen concentration dependent elastic constants and lattice parameters for the H-doped diamond have been analyzed. Our results indicate that when the h…
This experiment was aimed to determine the significance of dose by comparing acute oral toxicological potential of nano-sized zinc oxide (20 nm) with its micro-sized zinc oxide. Sprague Dawley rats, 8 to 9 weeks old, were administered with 5, 50, 300, 1000 and 2000 mg/kg body weight (b.w.) of nano- and micro-sized zin…
By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of the first oxygen molecule needs to overcome an energy barrier, while the subsequ…
By using the density functional theory method, we systematically study the influences of the doping of an Al atom on the electronic structures of the Mg(0001) surface and dissociation behaviors of H2 molecules. We find that for the Al-doped surfaces, the surface relaxation around the doping layer changes from expansio…
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes for hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surfaces. It is found that the most energetically favored dissociation channel for H2 molecules on the clean Be surface is at the s…
Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found that during the dissociative adsorption process with the minimum energy barrier, the hydrogen molecule firstly orients perpendicular, and t…
We present evidence of all-optical trion generation and emission in pristine single-walled carbon nanotubes (SWCNTs). Luminescence spectra, recorded on individual SWCNTs over a large cw excitation intensity range, show trion emission peaks redshifted with respect to the bright exciton peak. Clear chirality dependence…
We investigate possible phase transitions among the different quantum anomalous Hall (QAH) phases in single-layer graphene under the influence of the exchange field. The effective tight-binding Hamiltonian for graphene is made up of the hopping term, the Kane-Mele and Rashba spin-orbit couplings as well as the Haldane…
We have studied the adsorption of bisphenol-A-polycarbonate (BPA-PC) on the alpha-Al2O3(0001) surface using density-functional theory (DFT) with van der Waals (vdW) corrections. The BPA-PC polymer can be divided into its chemical fragments which are phenylene, carbonate and isopropylidene groups. We have calculated th…
Based on first principles density functional theory calculations we explored energetics of oxygen reduction reaction over pristine and nitrogen-doped graphene with different amounts of nitrogen doping. The process of oxygen reduction requires one more step then same reaction catalyzed by metals. Results of calculation…
We study the thermoelectric properties of three-dimensional topological insulators in magnetic fields with many holes (or pores) in the bulk. We find that at high density of these holes in the transport direction the thermoelectric figure of merit, ZT, can be large due to the contribution of the topologically protecte…