cp2k: atomistic simulations of condensed matter systems

J Hutter, M Iannuzzi, F Schiffmann… - Wiley Interdisciplinary …, 2014 - Wiley Online Library
cp2k has become a versatile open‐source tool for the simulation of complex systems on the
nanometer scale. It allows for sampling and exploring potential energy surfaces that can be …

Titanium dioxide nanomaterials for photovoltaic applications

Y Bai, I Mora-Sero, F De Angelis, J Bisquert… - Chemical …, 2014 - ACS Publications
The continuous increase of the world's population, together with the substantial
development of industry has brought about imperious demand for larger energy …

[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations

TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin… - The Journal of …, 2020 - pubs.aip.org
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …

Enhanced efficiency with CDCA co-adsorption for dye-sensitized solar cells based on metallosalophen complexes

J Zhang, A Zhong, G Huang, M Yang, D Li, M Teng… - Solar Energy, 2020 - Elsevier
The condensation of 4-diethylaminosalicylaldehyde and 3, 5-di-tert-butyl-salicylaldehyde
with 3, 4-diaminobenzoic acid afforded two salophen type Schiff base ligands, L1 and L2 …

Absorption Spectra and Excited State Energy Levels of the N719 Dye on TiO2 in Dye-Sensitized Solar Cell Models

F De Angelis, S Fantacci, E Mosconi… - The Journal of …, 2011 - ACS Publications
We have investigated the absorption spectrum and the alignment of ground and excited
state energies for the prototypical N719 Ru (II) sensitizer adsorbed on an extended TiO2 …

Theoretical studies of dye-sensitised solar cells: from electronic structure to elementary processes

N Martsinovich, A Troisi - Energy & Environmental Science, 2011 - pubs.rsc.org
A full understanding of the elementary processes taking place in dye-sensitised solar cells
requires an accurate description of the electronic structure of the dyes, the semiconductor …

Computational modelling of TiO 2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for …

M Pastore, F De Angelis - Physical Chemistry Chemical Physics, 2012 - pubs.rsc.org
We present a Density Functional Theory investigation aimed to model the possible
adsorption modes to the TiO2 surface of two representative TPA-based dyes, termed L0 and …

Influence of internal acceptor and thiophene based π-spacer in DA-π-A system on photophysical and charge transport properties for efficient DSSCs: A DFT insight

A Tripathi, A Ganjoo, P Chetti - Solar Energy, 2020 - Elsevier
A series of DA-π-A organic dyes are taken into consideration to study the influence of
different internal acceptor groups and thiophene based π-spacers on their efficiency in dye …

What is the best anchoring group for a dye in a dye-sensitized solar cell?

F Ambrosio, N Martsinovich, A Troisi - The journal of physical …, 2012 - ACS Publications
We developed a computational procedure to screen many different anchoring groups used
or usable to connect a dye to the semiconducting surface in a dye-sensitized solar cell. The …

Adsorption of organic dyes on TiO 2 surfaces in dye-sensitized solar cells: interplay of theory and experiment

C Anselmi, E Mosconi, M Pastore, E Ronca… - Physical Chemistry …, 2012 - pubs.rsc.org
First-principles computer simulations can contribute to a deeper understanding of the
dye/semiconductor interface lying at the heart of Dye-sensitized Solar Cells (DSCs). Here …