Understanding Molecules and Solids Bit by Bit

The research in my computational condensed matter physics group ranges
from molecules to solids and nano devices. I will give a broad
overview our recent work and highlight selected examples.
An example of our research at the molecule level uses density
functional theory calculations to analyze single molecule force
experiments on a N-heterocyclic carbene isothiocyanate adduct. Our
calculations show rupture at the desired, catalytically active site in
agreement with the atomic force single molecule experiments.
The main focus of our research are semiconductors for photovoltaics
and transparent electronics. In these materials the most important
properties concern the charge carrier generation through either
optical excitation and intrinsic or intentional doping. Using
computational methods based on density functional theory we have
studied the optical and electronic properties various layered mixed
anion compounds and copperchalcogenides. I will focus on the optical
properties of Cu3PSe4, a potential solar absorber, and the electronic
properties of BaCuChF, Ch=(S,Se,Te), which are hole conducting
transparent conductors.