Materials Literature
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Bioavailability of engineered metal nanoparticles affects uptake in plants, impacts on ecosystems, and phytoremediation. We studied uptake and translocation of Ti in plants when the main source of this metal was TiO2 nanoparticles. Two crops (Phaseolus vulgaris (bean) and Triticum aestivum (wheat)), a wetland species…
The electronic band-structure and band-gap dependence on the $d$ character of ${A}^{2+}$ cation in $A$WO${}_{4}$ wolframite-type oxides is investigated for different compounds ($A$ $=$ Mg, Zn, Cd, and Mn) by means of optical-absorption spectroscopy and first-principles density-functional calculations. High pressure is…
PANI properties are determined by the regular structure of polymer chains. The polymer consists almost entirely of para-substituted monomer units coupled in the "head-to-tail" manner. The formation of organized supramolecular structures is also of great importance. Both these factors are responsible for the existence…
The charge ordered La${}_{1/3}$Sr${}_{2/3}$FeO${}_{3\ensuremath{-}\ensuremath{\delta}}$ (LSFO) in bulk and nanocrystalline forms are investigated using ac and dc magnetization, M\"ossbauer, and polarized neutron studies. A complex scenario of short-range charge and magnetic ordering is realized from the polarized neut…
The structure, electronic, and dynamic properties of the two-layered α (litharge) and β (massicot) phases of PbO have been studied by density functional methods. The role of London dispersion interactions as leading component of the total interaction energy between layers has been addressed by using the Grimme’s appro…
As an appealing concept for developing next-generation solar cells, intermediate-band solar cells (IBSCs) promise to drastically increase the quantum efficiency of photovoltaic conversion. Yet to date, a standing challenge lies in the lack of materials suitable for developing IBSCs. Recently, a new doping approach, te…
Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective q-TIP4P/F potential for flexible water. Quantum nuclear motion is found to affe…
High-sensitivity $^{27}$Al nuclear magnetic resonance (NMR) measurements of aluminum metal under hydrostatic pressure of up to 10.1 GPa reveal an unexpected negative curvature in the pressure-dependence of the electronic density of states measured through shift and relaxation, which violates free electron behavior. A…
With high quality topological insulator ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$ thin films, we report thickness-independent transport properties over wide thickness ranges. Conductance remained nominally constant as the sample thickness changed from 256 to $\ensuremath{\sim}8\text{ }\text{ }\mathrm{QL}$ (where QL refers…
We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic' structure is unstable at low temperature and/or high pressure. The 'cubic' structure re…
We theoretically investigate the role of the dielectric mismatch between materials on the energy levels and recombination energies of a core-shell nanowire. Our results demonstrate that when the dielectric constant of the core material is lower than that of the shell material, the self-image potential pushes the charg…
Supramolecular organic electronics rests on the use of bottom-up chemical self-assembly processes in order to design conducting components on the 5-100 nm scale. The challenges in this field are both the construction of 1D-nanostructures displaying optimized transport properties and their precise connections to electr…
Data on the bioavailability and toxicity of carbon nanotubes (CNTs) in the environment, and, in particular, on their interactions with vascular plants, are limited. We investigated the effects of industrial-grade multiwalled CNTs (75 wt% CNTs) and their impurities on alfalfa and wheat. Phytotoxicity assays were perfor…
N-type PbS colloidal-quantum-dot (CQD) films are fabricated using a controlled halide chemical treatment, applied in an inert processing ambient environment. The new materials exhibit a mobility of 0.1 cm(2) V(-1) s(-1) . The halogen ions serve both as a passivating agent and n-dope the films via substitution at surfa…
A new solution-phase halide passivation strategy to improve the electronic properties of colloidal quantum dot films is reported. We prove experimentally that the approach leads to an order-of-magnitude increase in mobility and a notable reduction in trap state density. We build solar cells having the highest efficien…
Figure 23. Thickness dependence of total shielding efficiency (SET) of various ''crosslinked'' polyaniline (XPANI-ES) samples. Sample I: highly XPANI-ES [3.5 times () stretched, parallel (||)], sample II: intermediate XPANI-ES [3.5,||), sample III: highly XPANI-ES (3.5, ), sample IV: highly XPANI-ES (unstretched), and…
Abstract Polymer‐based materials with high electrical conductivity are of considerable interest because of their wide range of applications. The construction of a 3D, compactly interconnected graphene network can offer a huge increase in the electrical conductivity of polymer composites. However, it is still a great c…
This tutorial review discusses the structural and electronic consequences of the Jahn-Teller effect in transition metal complexes, focussing on copper(ii) compounds which tend to be the most studied. The nature of a Jahn-Teller distortion in molecular complexes and extended lattices can be manipulated by application o…
Hexagonal boron nitride (h-BN) is a promising material as a dielectric layer or substrate for two-dimensional electronic devices. In this work, we report the synthesis of large-area h-BN film using atmospheric pressure chemical vapor deposition on a copper foil, followed by Cu etching and transfer to a target substrat…
We calculate the bulk photovoltaic response of the ferroelectrics BaTiO(3) and PbTiO(3) from first principles by applying the "shift current" theory to the electronic structure from density functional theory. The first principles results for BaTiO(3) reproduce experimental photocurrent direction and magnitude as a fun…