Materials Literature
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The atomic structure of GaP(111)/Si(111), GaP(110)/Si(110), and GaP(113)/Si(113) heterointerfaces was studied by ab initio calculations employing the density functional theory (DFT). Relative formation energies were computed for the interface layers allowing for atomic intermixing. The application of the electron-coun…
In bulk heterojunction (BHJ) polymeric organic solar cells (OSCs), the use of processing additives in the material formulation has emerged as a promising, cost‐effective, and widely applicable method for optimizing the phase separation between the donor (D) and acceptor (A) materials, thus increasing their efficiency.…
Using highly functional 'building-blocks' of AuNPs mono-conjugated to three-dimensional DNA 'rung' structures, both discrete and extended linear assemblies are controllably prepared via addition of various templating backbone strands. This unique approach presents a facile alternative to other methods of AuNP organiza…
The properties of monodisperse mesoporous TiO2 beads were readily tuned by varying the temperature (500-800 °C) and time (2-24 h) of calcination for solvothermally treated hexadecylamine/TiO2 hybrid assemblies. The crystal properties (crystal phase, crystallite size, and crystallinity), surface and pore properties (su…
Abstract High‐efficiency green‐yellow InGaN‐based light‐emitting diodes (LEDs) were grown by metal organic chemical vapor deposition on conventional c‐plane sapphire (0001) substrates. The crystal quality of the InGaN quantum well was improved by optimizing the growth temperature and rate. Fabricated LEDs exhibited a…
We report a quasichemical model for point defect equilibrium in Cu2ZnSnS4 (CZTS). An ab initio calculation was used to estimate the changes in the phonon spectrum of CZTS due to trial point defects and further vibrational free energy, which in turn influences the final defect concentrations. We identify the dominant p…
Coral-derived calcium carbonate/hydroxyapatite macroporous constructs of the genus Goniopora with limited hydrothermal conversion to hydroxyapatite (7% HA/CC) initiate the induction of bone formation. Which are the molecular signals that initiate pattern formation and the induction of bone formation? To evaluate the r…
The competition between poly(vinylpyrrolidone) and poly(ethylene oxide) for adsorption at the silica surface was studied by solvent relaxation nuclear magnetic resonance and small-angle neutron scattering. The additive nature of the NMR relaxation rate enhancement was used to observe changes in the train layer when th…
A graphene sheet gated with a ridged ground plane, creating a soft-boundary graphene nanoribbon, is considered. By adjusting the ridge parameters and bias voltage a channel can be created on the graphene which can guide transverse magnetic surface plasmon polaritons. Two types of modes are found; fundamental and highe…
We report on the identification and nanometer scale characterization over a large energy range of random, disorder-driven, surface plasmons in silver semicontinuous films embedded in silicon nitride. By performing spatially resolved electron energy loss spectroscopy experiments, we experimentally demonstrate that thes…
Biomineralization templated by organic molecules to produce inorganic-organic nanocomposites is a fascinating example of nature using bottom-up strategies at nanoscale to accomplish highly ordered multifunctional materials. One such nanocomposite is bone, composed primarily of hydroxyapatite (HA) nanocrystals that are…
A series of bis-cationic imidazolium-based compounds are reported, where two imidazolium head groups are bridged by different types of spacers: a saturated C6 hydrocarbon spacer (type A), an ether bridge (type B), a benzylic spacer (type C) and a 2-butyne spacer (type D). The effect on mesophase formation of (1) the t…
Abstract Ru nanoparticles were supported on monoliths that were coated with variously functionalized carbon nanofibers (CNFs), that is, un‐doped CNFs, CNFs that had been post‐treated with H2O2, and CNFs that had been doped with nitrogen during their growth. The Ru uptake (by equilibrium adsorption) onto N‐doped CNFs w…
The trimorphic cocrystals of celecoxib with δ-valerolactam contain sulfonamide dimers and catemers together with carboxamide dimers, whereas the caprolactam cocrystal is sustained by a SO2N–H⋯H–NOC heterosynthon. The alternation of synthons with even–odd ring coformers offers a crystal engineering approach to sulfonam…
Neutron time-of-flight spectroscopy has been employed to study the crystal-field splitting of Pr${}^{3+}$ in the pyrochlore stannate Pr${}_{2}$Sn${}_{2}$O${}_{7}$. The crystal field has been parameterized from a profile fit to the observed neutron spectrum. The single-ion ground state is a well-isolated non-Kramers do…
Imidazole, pyrazole, 1,2,3-triazole-, 1,2,4-triazole-, and tetrazole-based energetic materials are theoretically investigated by employing density functional theory (DFT). Heats of formation (ΔfH(0)'s) for the studied compounds (298 K) in the gas phase are determined at the B3P86/6-311G (d, p) theory level through iso…
We report studies of multiphoton mechanisms of plasmon excitation and their influence on the femtosecond-laser induced subwavelength ripple generation in large-bandgap dielectric and semiconducting transparent materials. An extended Drude Sipe formalism is applied to quantitatively estimate the real part of the dielec…
Coupled cluster CCSD(T) calculations with core-valence correlation and complete basis set (CBS) limit extrapolation are used to benchmark the performance of commonly used density functionals in computing energy barriers for Zr-mediated reactions involving zirconocene species. These reactions include (a) insertions of…
In this work we propose two novel sensing principles of detection that exploit the magnetic dipolar Mie resonance in high-refractive-index dielectric nanospheres. In particular, we theoretically investigate the spectral evolution of the extinction and scattering cross sections of these nanospheres as a function of the…
We report that significantly more transparent yet comparably conductive AgOx films, when compared to Ag films, are synthesized by the inclusion of a remarkably small amount of oxygen (i.e., 2 or 3 atom %) in thin Ag films. An 8 nm thick AgOx (O/Ag=2.4 atom %) film embedded between 30 nm thick ITO films (ITO/AgOx/ITO)…