Materials Literature
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Luminescence in Eu$^{2+}$ activated materials corresponds to a transition from an excited state where the lowest Eu 5$d$ level is filled with one electron (often called the (Eu$^{2+}$)$^*$ state) to the ground state with half-filled 4$f$ shell with seven electrons of the same spin. We have performed theoretical calcul…
The spin glass behavior of Y2Mo2O7 has puzzled physicists for nearly three decades. Free of bulk disorder within the resolution of powder diffraction methods, it is thought that this material is a rare realization of a spin glass resulting from weak disorder such as bond disorder or local lattice distortions. Here, we…
Strontium titanate (SrTiO$_3$) is a foundational material in the emerging field of complex oxide electronics. While its electronic and optical properties have been studied for decades, SrTiO$_3$ has recently become a renewed materials research focus catalyzed in part by the discovery of magnetism and superconductivity…
We propose here a first-principles, parameter free, real space method for the study of disordered extended defects in solids. We shall illustrate the power of the technique with an application to graphene sheets with randomly placed Stone-Wales defects and shall examine the signature of such random defects on the dens…
We have studied the electron hopping in a two-CdSe quantum dot system linked by an azobenzene-derived light-switching molecule. This system can be considered as a prototype of a QD supercrystal. Following the computational strategies given in our recent work [Chu et al. J. Phys. Chem. C 115, 21409 (2011)], we have inv…
The 2D nanosheets of layered inorganic solids prepared by soft-chemical exfoliation reaction can be used as effective building blocks for hybridization with inorganic, organic, bio-, and polymer molecules/nanostructures. In comparison with graphene nanosheets, the 2D inorganic nanosheets boast much higher tunability i…
Based on first-principles calculations, we demonstrate that Co-decorated silicene can host a quantum anomalous Hall state. The exchange field induced by the Co atoms combined with the strong spin-orbit coupling of the silicene opens a nontrivial band gap at the $K$ point. As compared to other transition metals, Co-dec…
Phthalocyanines in combination with C$_{60}$ are benchmark materials for organic solar cells. Here we have studied the morphology and electronic properties of co-deposited mixtures (blends) of these materials forming a bulk heterojunction as a function of the concentration of the two constituents. For a concentration…
We present atomistic valence force field calculations of thermal transport in Si nanowires of diameters from 12 nm down to 1 nm. We show that as the diameter is reduced, the phonon density-of-states and transmission function acquire a finite value at low frequency, in contrast to approaching zero as in the bulk materi…
The use of microwave irradiation is a promising alternative heat source for the synthesis of inorganic materials such as perovskite oxides. The method offers massive energy and time savings as compared to the traditional ceramic method. In this work we review the basic principles of the microwave heating mechanism bas…
The technology problems of fabricating different, nanometers sized gold particles in the layered composites like light-sensitive chalcogenide glass/gold nanoparticles/transparent substrate or titanium/titanium oxide/gold nanoparticles were investigated in our work. Combination of ion implantation, plasma deposition wi…
We present an analytical description of the nonlocal optical response of plasmonic nanowire metamaterials that enable negative refraction, subwavelength light manipulation, and emission lifetime engineering. We show that dispersion of optical waves propagating in nanowire media results from coupling of transverse and…
The increasing worldwide energy consumption calls for the design of more efficient energy systems. Thermoelectrics could be used to convert waste heat back to useful electric energy if only more efficient materials were available. The ideal thermoelectric material combines high electrical conductivity and thermopower…
We present a combined experimental and theoretical study of the spin-1/2 compound CuP$_2$O$_6$ that features a network of two-dimensional (2D) antiferromagnetic (AFM) square planes, interconnected via one-dimensional (1D) AFM spin chains. Magnetic susceptibility, high-field magnetization, and electron spin resonance (…
The dynamics of structural relaxation in a model polymer glass subject to spatially homogeneous, time-periodic shear deformation is investigated using molecular dynamics simulations. We study a coarse-grained bead-spring model of short polymer chains below the glass transition temperature. It is found that at small st…
High Resolution Image Download MS PowerPoint Slide Liquid organic hydrogen carriers (LOHC) are compounds that enable chemical energy storage through reversible hydrogenation. They are considered a promising technology to decouple energy production and consumption by combining high-energy densities with easy handling.…
Here we report a facile approach to synthesize copper chalcogenide (Cu 2– x S, Cu 2– x Se y S 1– y and Cu 2– x Te y S 1– y ) nanocrystals without employing hot-injection, at moderate reaction temperatures (200–220 °C) and free of phosphines. Scaling up of the synthesis yields monodisperse nanoparticles without variati…
We report a highly flexible planar micro-supercapacitor with interdigitated finger electrodes of vertically aligned carbon nanotubes (VACNTs). The planar electrode structures are patterned on a thin polycarbonate substrate with a facile, maskless laser-assisted dry transfer method. Sputtered Ni is used to reduce the i…
Uniaxially aligned cellulose nanofibers with well oriented cellulose nanocrystals (CNCs) embedded were fabricated via electrospinning using a rotating drum as the collector. Scanning electron microscope (SEM) images indicated that most cellulose nanofibers were uniaxially aligned. The incorporation of CNCs into the sp…
Complex hydrides have energy storage‐related functions such as i) solid‐state hydrogen storage, ii) electrochemical Li storage, and iii) fast Li‐ and Na‐ionic conductions. Here, recent progress on the development of fast Li‐ionic conductors based on the complex hydrides is reported. The validity of using them as elect…