Materials Literature
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Recently, Duda et al. [J. C. Duda, P. E. Hopkins, Y. Shen, and M. C. Gupta, Phys. Rev. Lett. 110, 015902 (2013)] reported that the fullerene derivative [6,6]-phenyl-C${}_{61}$-butyric acid methyl ester (PCBM) has the lowest thermal conductivity \ensuremath{\Lambda} ever observed in a fully dense solid, \ensuremath{\La…
In order to explain the absence of hysteresis in ferromagnetic p-type (Cd,Mn)Te quantum wells (QWs), spin dynamics was previously investigated by Monte Carlo simulations combining the Metropolis algorithm with the determination of hole eigenfunctions at each Monte Carlo sweep. Short-range antiferromagnetic superexchan…
How magnetoelectric coupling actually occurs on a microscopic level in multiferroic BiFeO${}_{3}$ is not well known. By using high-resolution single crystal neutron diffraction techniques, we have determined the electric polarization of each individual element of BiFeO${}_{3}$, and concluded that magnetostrictive coup…
The antiferromagnetic (AFM) phase transition temperature TN of EuTiO3 has been studied as a function of pressure p. The data reveal a nonlinear dependence of TN on p with TN increasing with increasing pressure. The exchange interactions exhibit an analogous dependence on p as TN (if the absolute value of the nearest n…
We revisit here how Raman spectroscopy can be used to estimate the H content in hard hydrogenated amorphous carbon layers. The H content was varied from 2 at.% to 30 at.%, using heat treatments of a a-C:H, from room temperature to 1300 K and was determined independently using ion beam analysis. We examine the correlat…
First-order phase transitions in solids are notoriously challenging to study. The combination of change in unit cell shape, long range of elastic distortion, and flow of latent heat leads to large energy barriers resulting in domain structure, hysteresis, and cracking. The situation is still worse near a triple point…
We study the kinetics of the H release from plasma-deposited hydrogenated amorphous carbon films under isothermal heating at 450, 500 and 600 {\degree}C for long times up to several days using in situ Raman microscopy. Four Raman parameters are analyzed. They allow the identification of different processes such as the…
We study the electronic structure of finite armchair graphene nanoribbons using density-functional theory and the Hubbard model, concentrating on the states localized at the zigzag termini. We show that the energy gaps between end-localized states are sensitive to doping, and that in doped systems, the gap between the…
A first-principles study of small CdnSen quantum dots (QDs) (n = 6, 13, and 33) has been performed for the study of QD-sensitized solar cells. We assessed the effects of the passivating thiol-radical ligands on the optimized structure, the energy gap, and on the absorption spectrum. The simplest thiol, methanethiol, a…
Five parameters of a model of a polymer electrolyte membrane fuel cell cathode (the porosity of the gas diffusion layer, the porosity of the catalyst layer, the exchange current density of the oxygen reduction reaction, the effective ionic conductivity of the electrolyte, and the ratio of the effective diffusion coeff…
Molecular dynamics (MD) simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene allotropes (GAs) for H-coverage spanning the entire range (0-100%). Four allotropes (graphyne, cyclic graphene, octagonal graphene, and biphenylene) with larger unit lattice size than gr…
We present a fast and simple way to determine the erosion rate and absorption coefficient of hydrogenated amorphous carbon films exposed to a hydrogen atomic source based on ex-situ Raman micro-spectroscopy. Results are compared to ellipsometry measurement. The method is applied to films eroded at different temperatur…
The structure of six tiles extracted from the erosion and deposition zones (thin and thick deposition) of the Tore Supra toroidal pump limiter (TPL) have been analysed in the framework of the DITS campaign using micro-Raman spectroscopy. This post-mortem analysis gives information on both carbon structure and D conten…
We study the thermal transport in magnetic tunnel junctions. Thermal gradients across the tunneling barrier appear around the Fowler-Nordheim tunneling regime, due to the current-induced heat caused by quantum interference. Both thermovoltage and thermal temperature follow a linear response with the applied current, w…
A first-principles study of small CdnSen Quantum Dots (QD) ('n' =6, 12, 13, and 33) has been performed for application to QD solar cell development. We separately assess the effects of the particle size and the passivating ligands upon the optimized structure and the energy gap (from a density functional theory (DFT)…
The aim of this paper is to replace the traditional fiber composites with a natural-fiber composite in perception of tribological and mechanical accepts. A systematic study has been carried out to investigate jute fiber properties when incorporated into epoxy matrix. Thermogravimetric analysis has also been carried ou…
Different scales of chirality endow a material with many excellent properties and potential applications. In this review, using π-conjugated molecules as functional building blocks, recent progress on supramolecular helices inspired by biological helicity is summarized. First, induced chirality on conjugated polymers…
At moderate temperatures (≤ 70°C), thermal reduction of graphene oxide is inefficient and after its synthesis the material enters in a metastable state. Here, first-principles and statistical calculations are used to investigate both the low-temperature processes leading to decomposition of graphene oxide and the role…
In this paper we discuss the effect of background pressure and synthesis temperature on the graphene crystal sizes in chemical vapor deposition (CVD) on copper catalyst. For the first time, we quantitatively demonstrate a fundamental role of the background pressure and provide the activation energy for graphene nuclea…
Aggregation induced emission (AIE) dye-based fluorescent organic nanoparticles (FONs) have recently emerged as novel fluorescent bioprobes due to their remarkable optical properties, water solubility and biocompatibility. In this work, a novel strategy for the fabrication of AIE-based FONs was developed via emulsion p…