Energy level alignment in TiO2/dipole-molecule/P3HT interfaces
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Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...
Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...
The interactions and structural formation of polyelectrolytes in solution and environmental stimuli-responsive water-soluble polymers are subjects of intense academic research, development, and application. An increasing number of novel materials are being ...
The objective of this study was to unravel the structural properties responsible for the partitioning of solutes in o‐nitrophenyl octyl ether (o‐NPOE)/H2O, a new solvent system for the determination of the partition coefficients of ions. A set of 88 compou ...
The energy loss in dye-sensitized solar cells calcd. from the energy difference between the lowest electronic transition of the dye and the obtained open-circuit voltage is often 1 eV or even more. To minimize this loss, it is important to accurately det. ...
We study the system of two quantum dots lying on the central plane of a planar semiconductor microcavity. By solving the full Maxwell problem, we demonstrate that the rate of resonant excitation transfer between the two dots decays as d(-12) as a function ...
The role of long range dispersion forces plays a significant role in the adsorption of weakly chemisorbed molecules, as demonstrated by our first-principles calculations with the van der Waals density functional (vdW-DF) applied to the model system salicyl ...
As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interaction ...
The possibility of modifying the intermolecular interactions of absorbed benzene-carboxylic acids from coordination to hydrogen bonding by changing their surface coverage is demonstrated through a combination of scanning tunnelling microscopy, X-ray photo- ...
In this work, new spectroscopic techniques have been developed to measure electric dipole moments of highly excited rovibrational states of small polyatomic molecules in the gas phase. These techniques make use of lasers arid of microwave synthesizers. The ...