In this review, we present important concepts to describe inorganic–organic interfaces in
hybrid solar cells. We discuss the formation of hybrid interfaces, provide an introduction to …

We review the binding and energy level alignment of π-conjugated systems on metals, a
field which during the last two decades has seen tremendous progress both in terms of …

The computational characterization of inorganic–organic hybrid interfaces is arguably one of
the technically most challenging applications of density functional theory. Due to the …

Two-dimensional MXenes, with Ti 3 C 2 T x being the most prominent member, show
properties that make them promising for a manifold of applications, including electrodes in …

Density functional theory calculations are combined with machine learning to investigate the
coverage‐dependent charge transfer at the tetracyanoethylene/Cu (111) hybrid …

The adsorption of carbon-conjugated molecules represents an established route to tuning
the electronic and optical properties of transition-metal dichalcogenide (TMDC) monolayers …

Heteroatom substitution can favorably alter electronic transport in conductive polymers to
improve their thermoelectric performance. This study reports the spectroscopic, structural …

Hybridization effects play a crucial role in determining the electronic properties of hybrid
inorganic/organic interfaces. To gain insight into these important interactions, we perform a …

The knowledge of the local electronic structure of heterogeneous solid materials is crucial
for understanding their electronic, magnetic, transport, optical, and other properties. VASP …

Heterojunctions formed by ultrathin conductive polymer [poly (3, 4‐ethylenedioxythiophene):
poly (styrenesulfonate)—PEDOT: PSS] films and n‐type crystalline silicon are investigated …