Materials Literature
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In this study, we demonstrated experimentally and theoretically that the charge transport mechanism in amorphous Hf$_{0.5}$Zr$_{0.5}$O$_2$ is phonon-assisted tunneling between traps like in HfO$_2$ and ZrO$_2$. The thermal trap energy of 1.25 eV and optical trap energy of 2.5 eV in Hf$_{0.5}$Zr$_{0.5}$O$_2$ were deter…
A novel x-ray transmission window based on graphenic carbon has been developed with superior performance compared to beryllium transmission windows that are currently used in the field. Graphenic carbon in combination with an integrated silicon frame allows for a window design which does not use a mechanical support g…
Considering a copper wire heated by Joule effect and the variation of its resistivity and specific heat with temperature, we established numerical and analytical solutions (between 293 and 1356 K for the latter) for the evolution of its temperature over time. The Temperature vs. Time evolution follows a Lambertian fun…
A new class of methods is introduced for solving the Kohn-Sham equations of density functional theory, based on constructing a mapping dynamically between the Kohn-Sham system and an auxiliary system. The resulting auxiliary density functional equation is solved implicitly for the density response, eliminating the ins…
There are two types of intrinsic surface states in solids. The first type is formed on the surface of topological insulators. Recently, transport of massless Dirac fermions in the band of "topological" states has been demonstrated. States of the second type were predicted by Tamm and Shockley long ago. They do not hav…
Through an integrated macroscale/mesoscale computational model, we investigate the developing shape and grain morphology during the melting and solidification of a weld. In addition to macroscale surface tension driven fluid flow and heat transfer, we predict the solidification progression using a mesoscale model acco…
Concerning with the recent experiment of time-resolved two-photon photo-emission spectral measurements on semiconductors (GaAs, InP), we theoretically study real time relaxation dynamics of macroscopically photo-excited electrons, toward the Fermi degeneracy formation in an originally vacant conduction band of these s…
Strain control is one of the most promising avenues to search for new emergent phenomena in transition-metal-oxide films. Here, we investigate the strain-induced changes of electronic structures in strongly correlated LaNiO3 (LNO) films, using angle-resolved photoemission spectroscopy and the dynamical mean-field theo…
A split Cooper pair is a natural source for entangled electrons which is a basic ingredient for quantum information in the solid state. We report an experiment on a superconductor-graphene double quantum dot (QD) system, in which we observe Cooper pair splitting (CPS) up to a CPS efficiency of ∼10%. With bias on both…
A stable oil-in-water Pickering emulsion stabilized by negatively charged silica nanoparticles hydrophobized in situ with a trace amount of a conventional cationic surfactant can be rendered unstable on addition of an equimolar amount of an anionic surfactant. The emulsion can be subsequently restabilized by adding a…
Skin, the main barrier to the external environment, is subject to deterioration caused by dermatological disorders, environmental conditions and the intrinsic ageing process. This damage to both structure and function may be accelerated by smoking, alcohol consumption and chronic sun exposure (extrinsic components). A…
The growth of colloidal nanoparticles is simultaneously driven by kinetic and thermodynamic effects that are difficult to distinguish. We have exploited in situ scanning transmission electron microscopy in liquid to study the growth of Au nanoplates by radiolysis and unravel the mechanisms influencing their formation…
Graphene/hexagonal boron nitride (h-BN) vertical heterostructures have recently revealed unusual physical properties and new phenomena, such as commensurate-incommensurate transition and fractional quantum hall states featured with Hofstadter's butterfly. Graphene-based devices on h-BN substrate also exhibit high perf…
With first-principles density functional theory calculations, we demonstrate that quantum capacitance of graphene-based electrodes can be improved by the N-doping, vacancy defects, and adsorbed transition-metal atoms. The enhancement of the quantum capacitance can be contributed to the formation of localized states ne…
We investigate the role of rattling guest atoms on the lattice thermal conductivity of a type-I clathrate Ba_{8}Ga_{16}Ge_{30} by first-principles lattice dynamics. Comparing phonon properties of filled and empty clathrates, we show that rattlers cause tenfold reductions in the relaxation time of phonons by increasing…
Predicting the conditions in which a compound adopts a metastable structure when it crystallizes out of solution is an unsolved and fundamental problem in materials synthesis, and one which, if understood and harnessed, could enable the rational design of synthesis pathways toward or away from metastable structures. C…
Abstract It is clear that in order to satisfy global energy demands whilst maintaining sustainable levels of atmospheric greenhouse gases, alternative energy sources are required. Due to its high chemical energy density and the benign by‐product of its combustion reactions, hydrogen is one of the most promising of the…
Silk fibroin (SF) is a protein-based biomacromolecule with excellent biocompatibility, biodegradability and low immunogenicity. The development of SF-based nanoparticles for drug delivery have received considerable attention due to high binding capacity for various drugs, controlled drug release properties and mild pr…
Nanotechnology can offer green and eco-friendly alternatives for plant disease management. Apart from being eco-friendly, fungi are used as bio-manufacturing units, which will provide an added benefit in being easy to use, as compared to other microbes. The non-pathogenic nature of some fungal species in combination w…
Experimental work has already demonstrated that Al-doped ZnO nanostructures exhibit a higher response than the pure ZnO sample to CO gas and can detect it at sub-ppm concentrations. In this work, using density functional theory calculations (at B3LYP, M06-L, and B97D levels), we studied the effect of Al-doping on the…