Dielectric screening meets optimally tuned density functionals
A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
First-principles measurements of charge mobility in organic semiconductors: Valence hole–vibration coupling in organic ultrathin films
Although a great deal of research has been conducted on the electrical properties of organic
devices, numerous crucial problems still remain. Of these, the study of charge mobility in …
devices, numerous crucial problems still remain. Of these, the study of charge mobility in …
Submonolayer growth of copper-phthalocyanine on Ag (111)
I Kröger, B Stadtmüller, C Stadler, J Ziroff… - New Journal of …, 2010 - iopscience.iop.org
The growth of high-quality thin films is a key issue in the ability to design electronic devices
based on organic materials and to tune their properties. In this context, the interfaces …
based on organic materials and to tune their properties. In this context, the interfaces …
Outer-valence electron spectra of prototypical aromatic heterocycles from an optimally tuned range-separated hybrid functional
DA Egger, S Weissman… - Journal of Chemical …, 2014 - ACS Publications
Density functional theory with optimally tuned range-separated hybrid (OT-RSH) functionals
has been recently suggested [Refaely-Abramson et al. Phys. Rev. Lett. 2012, 109, 226405] …
has been recently suggested [Refaely-Abramson et al. Phys. Rev. Lett. 2012, 109, 226405] …
A leap forward in the optimization of organic solar cells: DFT-based insights into the design of NDI-based donor-acceptor-donor structures
This study presents the design and analysis of four novel small molecules with a donor-
acceptor-donor (DAD) architecture, incorporating naphthalene diimide (NDI) as the central …
acceptor-donor (DAD) architecture, incorporating naphthalene diimide (NDI) as the central …
Reliable energy level alignment at physisorbed molecule–metal interfaces from density functional theory
A key quantity for molecule–metal interfaces is the energy level alignment of molecular
electronic states with the metallic Fermi level. We develop and apply an efficient theoretical …
electronic states with the metallic Fermi level. We develop and apply an efficient theoretical …
Electronic structure of copper phthalocyanine: A comparative density functional theory study
We present a systematic density functional theory study of the electronic structure of copper
phthalocyanine (CuPc) using several different (semi) local and hybrid functionals and …
phthalocyanine (CuPc) using several different (semi) local and hybrid functionals and …
Fluorinated copper phthalocyanine as an electron transport material in perovskite solar cell
The state‐of‐art charge transport materials, TiO2 and Spiro‐OMeTAD suffer from various
drawbacks such as instability, lengthy fabrication procedure and low charge mobilities. In …
drawbacks such as instability, lengthy fabrication procedure and low charge mobilities. In …
Orbital gap predictions for rational design of organic photovoltaic materials
Ionization potentials (IP) and electron affinities (EA) of organic molecules with applications in
photovoltaic devices are calculated using modern density functional theory (DFT) …
photovoltaic devices are calculated using modern density functional theory (DFT) …
Periodic arrays of Cu-phthalocyanine chains on Au (110)
L Floreano, A Cossaro, R Gotter, A Verdini… - The Journal of …, 2008 - ACS Publications
The structure of ultrathin Cu-phthalocyanine (Cu-Pc) films on the (1× 2)-Au (110) surface has
been studied. The overlayer deposition has been monitored in real time by helium atom …
been studied. The overlayer deposition has been monitored in real time by helium atom …