Materials Literature
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The unique properties of organic semiconductors make them versatile base materials for many applications ranging from light emitting diodes to transistors. The low spin-orbit coupling typical for carbon-based materials and the resulting long spin lifetimes give rise to a large influence of the electron spin on charge…
This work reports the structural instability at T=0 K of the U2Mo compound in the structure C11b under the distortion related to the C66 elastic constant. The electronic properties of U2Mo such density of states (DOS), bands and Fermi surface (FS) are studied to understand the source of the instability. The C11b struc…
A high-throughput investigation of local epitaxy (called combinatorial substrate epitaxy) was carried out on Ca$_2$MnO$_4$ Ruddlesden-Popper thin films of six thicknesses (from 20 to 400 nm), all deposited on isostructural polycrystalline Sr$_2$TiO$_4$ substrates. Electron backscatter diffraction revealed grain-over-g…
Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates. Here we report three new superhard and therm…
We have studied the polarization dependence of coherent phonons in the topological insulator Bi2Te3. Using polarization-dependent femtosecond pump-probe spectroscopy, we measured coherent phonons as a function of angle when the pump and probe polarizations were fixed, and the crystal orientation was rotated. For isotr…
The DFT/vdW-WF2s1 method, recently developed to include the van der Waals interactions in the density functional theory and describe adsorption processes on metal surfaces by taking metal-screening effects into account, is applied to the case of the interaction of Xe and graphene with a transition-metal surface, namel…
In low Earth orbit (LEO), hazards such as atomic oxygen (AO) or electrostatic discharge (ESD) degrade polymeric materials, specifically, the extensively used polyimide (PI) Kapton. We prepared PI-based nanocomposite films that show both AO durability and ESD protection by incorporating polyhedral oligomeric silsesquio…
We have investigated single crystals and polycrystals from the series ${\mathrm{Nb}}_{1\ensuremath{-}y}{\mathrm{Fe}}_{2+y}, \ensuremath{-}0.004\ensuremath{\le}y\ensuremath{\le}0.018$, by electron spin resonance, muon spin relaxation, and M\"ossbauer spectroscopy. Our data establish that at lowest temperatures all samp…
The nanoscale control afforded by scanning probe microscopes has prompted the development of a wide variety of scanning probe-based patterning methods. Some of these methods have demonstrated a high degree of robustness and patterning capabilities that are unmatched by other lithographic techniques. However, the limit…
There is a need for replacement material for lead due to its toxicity in organic-inorganic hybrid halide to facilitate its wide range photovoltaic applications. Here, first-principle calculations are used to screen some of the elements from the periodic table.
Solid-state amorphization of crystalline copper nanolayers embedded in a Cu64Zr36 metallic glass is studied by molecular dynamics simulations for different orientations of the crystalline layer. We show that solid-state amorphization is driven by a reduction of interface energy, which compensates the bulk excess energ…
The mass (volume and areal densities) versus velocity as well as the size versus velocity distributions of a shock-induced cloud of particles are investigated using large scale molecular dynamics (MD) simulations. A generic 3D tin crystal with a sinusoidal free surface roughness (single wavelength) is set in contact w…
We present bulk property measurements of NpIr, a newly synthesized member of the Np-Ir binary phase diagram, which is isostructural to the non-centrosymmetric pressure-induced ferromagnetic superconductor UIr. Magnetic susceptibility, electronic transport properties at ambient and high pressure, and heat capacity meas…
A detailed theoretical and numerical investigation of the infinitesimal single-crystal gradient plasticity and grain-boundary theory of Gurtin (2008) "A theory of grain boundaries that accounts automatically for grain misorientation and grain-boundary orientation". Journal of the Mechanics and Physics of Solids 56 (2)…
The newly found B40 is the first experimentally observed all-boron fullerene and has potential applications in hydrogen storage. Here we investigate the binding ability and hydrogen storage capacity of Ti-decorated B40 fullerene based on DFT calculations. Our results indicate that Ti shows excellent binding capability…
Atomic defects in crystalline structures have pronounced affects on their bulk properties. Aberration-corrected transmission electron microscopy has proved to be a powerful characterization tool for understanding the bonding structure of defects in materials. In this article, recent results on the characterization of…
Size‐dependent optical absorption of semiconductive (2H) layered molybdenum disulfide (MoS 2 ), exhibiting great discrimination abilities to single‐ and double‐stranded DNA (ssDNA) and (dsDNA), is studied. In the presence of high concentration of salt, layered MoS 2 trends to aggregate rapidly, leading to the increase…
We report the structural and optical properties of a molecular beam epitaxy (MBE) grown 2-dimensional (2D) material molybdenum diselenide (MoSe 2 ) on graphite, CaF 2 and epitaxial graphene. Extensive characterizations reveal that 2H–MoSe 2 grows by van-der-Waals epitaxy on all three substrates with a preferred crysta…
Electrochemical energy-storage devices have the potential to be clean and efficient, but their current cost and performance limit their use in numerous transportation and stationary applications. Many organic molecules are abundant, economical and electrochemically active; if selected correctly and rationally designed…
A novel rapid self-integrating, injectable, and bioerodible hydrogel is developed for bone-cartilage tissue complex regeneration. The hydrogels are able to self-integrate to form various structures, as can be seen after dying some hydrogel disks pink with rodamine. This hydrogel is demonstrated to engineer cartilage-b…