Defect engineering in photocatalytic materials has recently attracted substantial attention
owing to the profound influence of defects on light absorption, charge separation, and …

The presence of dipolar layers determines the functionality of most technologically relevant
interfaces. The present contribution reviews how periodic dipole assemblies modify the …

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 conjugated polymers (2DCPs) are an emerging class of materials that
exhibit properties similar to graphene yet do not have the limitation of zero bandgap. On …

Summary Two-dimensional (2D) heterostructures constructed of van der Waals-stacked 2D
inorganic materials have emerged as a new class of material with emergent properties that …

The copper zinc tin sulphide (CZTS) is a promising candidate for solar cell application. The
CZTS/ZnS-based heterojunction provides a high conduction band offset at the junction. The …

Surface states of solids provide a unique way to graft organic molecules into monolayers by
simple dip chemistry. Such interfaces can be highly functional and serve as a foundation for …

The low open-circuit voltage is one of the main reasons to deteriorate the efficiency of
copper zinc tin sulfide (CZTS) based solar cells. The double-layer structures (pp+) for CZTS …

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 …

Energy levels of organic molecular films exert paramount influence on the electronic
properties of organic semiconductors. Recently the effect of electrostatic energy was …