Materials Literature
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We have examined the valence-band electronic structures of gold and silver in the same column in the periodic table with nominally filled d orbitals by means of a recently developed polarization-dependent hard x-ray photoemission. Contrary to common expectation, it is found that the 5d-orbital electrons contribute pro…
We present a comprehensive density functional theory study addressing the adsorption, dissociation, and successive diffusion of water molecules on the two regular terminations of ${\text{SrTiO}}_{3}(001)$. Combining the obtained supercell-geometry converged energetics within a first-principles thermodynamics framework…
Nondestructive preparation of bicontinuous nanoporous metal membranes by replication of bicontinuous nanoporous polymeric membranes consisting of recoverable asymmetric block copolymers (BCPs) is reported. The BCP membranes are generated by swelling the minority domains of the BCP with selective solvents accompanied b…
Nanotechnology holds the promise of revolutionizing our society, bringing numerous beneficial innovations to improve structural materials, electronics, energy, medical imaging, and drug delivery, among other applications. However, nanomaterials present potential safety concerns, and there is accumulating evidence to s…
We present a detailed study of a monolayer film of 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) on Ag(111) (the PTCDA/Ag(111) system). The study is done within density functional theory with the use of the periodic slab model. The slab is chosen to contain a PTCDA monolayer film on a silver thin film of…
We propose a model to analyze the insurgence of pull-in and wrinkling failures in electroactive thin films. We take in consideration both cases of voltage and charge control, and study the role of prestretch and size of activated regions, which are essential in the analysis of realistic applications of EAPs. Based on…
The near threshold "soft breakdown" measurements of PVC films conductivity are investigated. In a wide range of external electric field strength for various rather thick (>20 mkm) PVC films the resistance shows strong nonlinearity and seems to enter high conductive state close to the breakdown threshold. For our "thic…
Block copolymers, either as semiconductors themselves or as structure directors, are emerging as a promising class of materials for understanding and controlling processes associated with both photovoltaic energy conversion and light emitting devices. The increasing interest in block copolymers originates not only fro…
As the color palette of available solution processable electrochromic polymers expands, there has remained the need for red, orange, and yellow to transmissive switching materials. Here we report on the synthesis and characterization of two such polymers, the orange to transmissive switching (poly{3,4-di(2-ethylhexylo…
Protonated titanate nanotubes are demonstrated to function as a highly active solid Lewis acid catalyst even near room temperature. The high catalytic activity for the reaction can be attributed to the unique nanotube structure, which contains both Brønsted and Lewis acid sites.
Copper thiocyanate (CuSCN) is a candidate as a transparent solid p-type conductor for optoelectronic and photovoltaic applications, such as solar cells. We calculate the band structure, bonding characteristics, and basic native defect configurations of hexagonal β-CuSCN. β-CuSCN is predicted to be an indirect-gap semi…
Interactions of proteins with inorganic surfaces are of high importance in biological events and in modern biotechnological applications. Therefore, peptides have been engineered to recognize inorganic surfaces with high specificity. However, the underlying interactions are still not well understood. Here, we investig…
We report a quantitative analysis of both surface and grain-boundary scattering in Cu thin films with independent variation in film thickness (27 to 158 nm) and grain size (35 to 425 nm) in samples prepared by subambient temperature film deposition followed by annealing. Film resistivities of carefully characterized s…
Thirty four density functional approximations are tested against two diverse databases, one with 18 bond energies and one with 24 barriers. These two databases are chosen to include bond energies and barrier heights which are relevant to catalysis, and in particular the bond energy database includes metal-metal bonds,…
Abstract\nCobalt-based full-Heusler compounds with composition Co2M ? Z (where M ? is a transition metal and Z is a main group element) are attracting attention due to their predicted half-metallic behaviour , a considerably desired property for spin-dependent electron transport devices. Knowledge of the basic magneti…
Semiconductor Quantum Dots (QDs) currently receive widespread attention for the development of photovoltaic devices due to the possibility of tailoring their optoelectronic properties by the control of size and composition. Here we show that it is possible to design both injection and recombination in QD sensitized so…
Solid-state nanocrystalline solar cells composed of chemical-bath-deposited Sb 2 S 3 (antimony sulfide) as a light-absorber layer deposited on nanoporous TiO 2 and spiro-MeOTAD as an organic hole-transporting material yielded a solar conversion efficiency of 5.2% at 0.1 sun illumination and a peak 88% of the incident…
Graphene oxide (GO) is a promising precursor for preparing graphene-based composites and electronics applications. Like graphene, GO is essentially one-atom thick but can be as wide as tens of micrometers, resulting in a unique type of material building block, characterized by two very different length scales. Due to…
Small organic molecules, capable of undergoing efficient and reversible photochemical reactions to switch them between (at least) two (meta)stable isomers associated with markedly different properties, continue to impact the materials world. Such photoswitches are being implemented in a variety of materials for applic…
Abstract A biodegradable polyester, poly(tetramethylene dodecanedioate), was injection molded in a rectangular cavity. Thin sections were sliced from molded samples starting from the skin. The morphology distribution inside the molded samples was studied by X‐ray analysis. The diffusion and solubility coefficient of w…