Materials Literature
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We propose an efficient, accurate method to integrate the basins of attraction of a smooth function defined on a general discrete grid and apply it to the Bader charge partitioning for the electron charge density. Starting with the evolution of trajectories in space following the gradient of charge density, we derive…
We present density functional theory (DFT) calculations for 6H-SiC$\{0001\}$ surfaces with different surface stackings and terminations. We compare the relative stability of different $(0001)$ and $(000\bar1)$ surfaces in terms of their surface free energies. Removing surface and subsurface Si atoms, we simulate the f…
The issue of the net charge at insulating oxide interfaces is briefly reviewed with the ambition of dispelling myths of such charges being affected by covalency and related charge density effects. For electrostatic analysis purposes, the net charge at such interfaces is defined by the counting of discrete electrons an…
Aiming at increasing the ferroelectric polarization in AFM-E ortho-\hmo, we investigate the in-plane strain effects on both the magnetic configuration and the polarization by means of density functional theory calculations and model Hamiltonian approaches. Our results show that the net polarization is largely enhanced…
We present calculations of the optical absorption and electroabsorption spectra of graphene nanoribbons (GNRs) using a $\ensuremath{\pi}$-electron approach, incorporating long-range Coulomb interactions within the Pariser-Parr-Pople-model Hamiltonian. The approach is carefully benchmarked by computing quantities, such…
YPO(4) nanoparticles codoped with Eu(3+) (5 at. %) and Bi(3+) (2-10 at. %) have been synthesized by a simple coprecipitation method using a polyethylene glycol-glycerol mixture, which acts as capping agent. It has been found that the incorporation of Bi(3+) ions into the YPO(4):Eu(3+) lattice induces a phase transform…
The electronic states of partially hydrogenated graphene (HG) structures are studied by the density functional theory calculations. Several types of HG configurations, including randomly removing of H pair, randomly removing individual H atoms, and ordered H pairs removal, are investigated. We find that the configurat…
The vast majority of materials shrink in all directions when hydrostatically compressed; exceptions include certain metallic or polymer foam structures, which may exhibit negative linear compressibility (NLC) (that is, they expand in one or more directions under hydrostatic compression). Materials that exhibit this pr…
In this paper, we report a study of graphene and graphene field effect devices after their exposure to a series of short pulses of oxygen plasma. Our data from Raman spectroscopy, back-gated field-effect and magnetotransport measurements are presented. The intensity ratio between Raman 'D' and 'G' peaks, I D / I G (co…
In this article, the electroluminescence (EL) spectra of zinc oxide (ZnO) nanotubes/p-GaN light emitting diodes (LEDs) annealed in different ambients (argon, air, oxygen, and nitrogen) have been investigated. The ZnO nanotubes by aqueous chemical growth (ACG) technique on p-GaN substrates were obtained. The as-grown Z…
The growth of large-area graphene on catalytic metal substrates is a topic of both fundamental and technological interest. We have developed an atmospheric pressure chemical vapor deposition (CVD) method that is potentially more cost-effective and compatible with industrial production than approaches based on synthesi…
We present the in situ nanoindentation experiments performed on suspended graphene devices to introduce homogeneous tensile strain, while simultaneously carrying out electrical measurements. We find that the electrical resistance shows only a marginal change even under severe strain, and the electronic transport measu…
BACKGROUND: Cassava starch, the economically important agricultural commodity in Thailand, can readily be cast into films. However, the cassava starch film is brittle and weak, leading to inadequate mechanical properties. The properties of starch film can be improved by adding plasticizers and blending with the other…
Poly(triazine imide) with intercalation of lithium and chloride ions (PTI/Li(+)Cl(-)) was synthesized by temperature-induced condensation of dicyandiamide in a eutectic mixture of lithium chloride and potassium chloride as solvent. By using this ionothermal approach the well-known problem of insufficient crystallinity…
It is of urgent need to identify the exact physico-chemical characteristics which allow maximum uptake and accumulation in secondary target organs of nanoparticulate drug delivery systems after oral ingestion. We administered radiolabelled gold nanoparticles in different sizes (1.4-200 nm) with negative surface charge…
Abstract Besides their use as packaging materials, biodegradable polymers can play a major role in tissue engineering as three‐dimensional porous structures (scaffolds). The success of these biodegradable scaffolds is, however, determined by the response it elicits from the surrounding biological environment and this…
Crystallography is an interdisciplinary science covering a wide area, from biology to earth sciences, mathematics and materials science. Its role is growing, owing to the contribution crystallography can offer to the understanding of such diverse fields as biological structures, high-temperature superconductors, miner…
PbSe was expected to have a smaller bandgap and higher thermalconductivity than PbTe. Instead, these values are about the same at high temperature leading to comparable thermoelectric figure of merit, with zT> 1 achieved in heavily doped p-type PbSe.
Flexible and ultratransparent conductors based on graphene sheets have been considered as one promising candidate for replacing currently used indium tin oxide films that are unlikely to satisfy future needs due to their increasing cost and losses in conductivity on bending. Here we demonstrate a simple and fast elect…
All-polymer and paper-based energy storage devices have significant inherent advantages in comparison with many currently employed batteries and supercapacitors regarding environmental friendliness, flexibility, cost and versatility. The research within this field is currently undergoing an exciting development as new…