Concept

Specific orbital energy

Related publications (21)

Characterization and modeling of a ZnO nanowire ultraviolet photodetector with graphene transparent contact

We report the demonstration of a ZnO nanowire ultraviolet photodetector with a top transparent electrode made of a few-layered graphene sheet. The nanowires have been synthesized using a low-cost electrodeposition method. The detector is shown to be visibl ...

American Institute of Physics2013

Photophysics and Photochemistry from First Principles

Matteo Guglielmi

Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...

EPFL2010

Koopmans' condition for density-functional theory

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors that pervade many ...

2010

Comparison of Trap-state Distribution and Carrier Transport in Nanotubular and Nanoparticulate TiO2 Electrodes for Dye-Sensitized Solar Cells

Ulf Anders Hagfeldt

Dye-sensitized solar cells (DSCs) with nanotubular TiO2 electrodes of varying thicknesses are compared to DSCs based on conventional nanoparticulate electrodes. Despite the higher degree of order in one-dimensional nanotubular electrodes, electron transpor ...

2010

New distance and depth estimates from observations of eclipsing binaries in the SMC

Pierre North, Romain Gauderon

A sample of 33 eclipsing binaries observed in a field of the SMC with FLAMES@VLT is presented. The radial velocity curves obtained, together with existing OGLE light curves, allowed the determination of all stellar and orbital parameters of these binary sy ...

Cambridge University Press2009

Mechanical and electronic properties of vanadium oxide nanotubes

László Forró, Arnaud Magrez, Andras Kis, Balazs Sipos, Jin Won Seo, Martial Duchamp, Neven Barisic

Vanadium oxide nanotubes with a diameter of 20-100 nm and an aspect ratio of 50-100 were synthesized by hydrothermal method. Young's modulus of 20-80 GPa was obtained by bending measurements of individual nanotubes using an atomic force microscope. Electri ...

American Institute of Physics2009

Intramolecular Charge-Transfer Tuning of Perylenes: Spectroscopic Features and Performance in Dye-Sensitized Solar Cells

Felix Thomas Eickemeyer, Ulf Anders Hagfeldt, Chen Li

Five novel perylene mols. with different intramol. charge-transfer (ICT) characters have been synthesized. The relation between the ICT character for different donating groups and the results for their electro- and photochem. properties as well as their pe ...

2007

Group 11 Metal Complexes of N-Heterocyclic Carbene Ligands: Nature of the Metal-Carbene Bond

Xile Hu

The silver, copper and gold complexes of tripodal N-heterocyclic carbene (NHC) ligand, 1,1,1-tris[(3-methylimidazol-1-yl-2-ylidene)methyl]ethane were prepd. and characterized. The silver complex of the title ligand, TIMEMe was prepd. by reaction of [H3TIME ...

2004

Run-to-Run Control of DC-Sputtering Processes

Dominique Bonvin, Denis Gillet

A new nonlinear model is proposed for describing the rela-tionship between the relevant inputs and outputs of a DC-magnetron sputtering system used in a manufacturing line for digital-compact discs and analogous optical data-storage devices. It is shown th ...

2001

The Laguerre model of grain growth in two dimensions II. Examples of coarsening simulations

Thomas Liebling

The basic concepts of a deterministic scheme for simulating grain growth or foam coarsening in two dimensions have been presented in Part I. Implementation of the corresponding Laguerre (or weighted Voronoi) diagram in computer manageable practical terms i ...

1996

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