相关论文: DSSC Anchoring Groups: A Surface Dependent Decisio…
The characterization and applications of topological insulators depend critically on their protected surface states, which, however, can be obscured by the presence of trivial dangling bond states. Our first principle calculations show that…
The ordered structure of binary alloy nanoparticles determines their magnetic and catalytic characteristics. In the alloys after annealing, one of the components preferentially segregates on the surface to reduce surface energy. This…
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a surface lattice oxygen atom, the adsorbate is found to form a…
Using density functional electronic structure calculations, we establish the consequences of surface termination and modification on protected surface-states of metacinnabar (beta-HgS). Whereas we find that the Dirac cone is isotropic and…
We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and…
In this work, electronic structure of several doped TiO$_2$ anatase systems is computed using DFT+$U$. Effective masses of charge carriers are also computed to quantify how the dopant atoms perturb the bands of the host anatase material.…
The interaction of the dye molecule N3 (cis-bis(isothiocyanato)bis(2,2-bipyridyl-4,4'-dicarboxylato)-ruthenium(II)) with the ultra-thin oxide layer on a AlNi(110) substrate, has been studied using synchrotron radiation based photoelectron…
This study investigates the interplay between Strong Coupling (SC) attraction and hydration repulsion in nanoconfined water between like-charged phospholipid layers. It challenges the assumption that SC attraction requires multivalent…
In this work, density functional theory (DFT) based calculations were performed to compute the physical properties (structural stability, mechanical behavior, electronic, thermodynamic, and optical properties) of synthesized MAX phases…
Magneto-optical spectroscopy of a transparent ferromagnetic semiconductor, anatase TiO2 doped with Co, is carried out at room temperature. A large magneto-optical response with ferromagnetic field dependence is observed throughout from…
An optically addressable and configurable electrode architecture for dielectric elastomer actuators and arrays is described. It is based on embedding photoconductive, zinc oxide (ZnO) nanowires in the DEA to create electrodes. Normally, a…
It is generally believed that silicon-based anodes for Li-ion batteries would benefit from stronger binders, as cyclic volume changes would not disrupt the cohesion of the composite electrode. Here, we put this belief to the proof by…
Density functional theory within the generalized-gradient approximation is used to study the adsorption of the isocyanides CNH and CNCH3 on the gold (111) surface at several coverages. It is found that these molecules are highly selective…
Temperature dependent photodegradation and recovery studies of Dipserse Orange 11 (DO11) dye dissolved in poly(methyl methacrylate) and polystyrene polymer hosts are used as a test of the recently proposed correlated chromophore domain…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
The temperature and angular dependence of the upper critical field (Hc2) is reported for cobalt-doped SrFe2As2 epitaxial films between Tc and 0.5 K in pulsed magnetic fields up to 50 T. For H parallel c, Hc2 is close to a linear function of…
The adsorption of CO molecules at the Ca3Ru2O7(001) surface was studied using low-temperature scanning tunneling microscopy (STM) and density functional theory (DFT). Ca3Ru2O7 can be easily cleaved along the (001) plane, yielding a smooth,…
TiO2 is a technologically important material. In particular, its anatase polymorph plays a major role in photocatalysis, which can also accommodate charged and neutral vacancies. There is, however, scant theoretical work on the vacancy…
Indium phosphide and derived compound semiconductors are materials often involved in high-efficiency solar water splitting due to their versatile opto-electronic properties. Surface corrosion, however, typically deteriorates the performance…
Copper dopants are varyingly reported to enhance photocatalytic activity at titanium dioxide surfaces through uncertain mechanisms. In order to interpret how copper doping might alter the performance of titanium dioxide photocatalysts in…