Electronic structure calculations provide a useful complement to experimental
characterization tools in the atomic‐scale design of semiconductor heterojunctions for …

The description of the band gap of halide perovskites at the level of density functional theory
(DFT) has been subject of several studies but still presents significant problems and …

The behavior of grain boundaries in polycrystalline halide perovskite solar cells remains
poorly understood. Whereas theoretical studies indicate that grain boundaries are not active …

Polycrystalline perovskite solar cells show high power conversion efficiencies despite the
presence of grain boundaries (GBs). The benign nature of GBs on the electronic properties …

Neuromorphic computing, which mimics biological neural networks, can overcome the high‐
power and large‐throughput problems of current von Neumann computing. Two‐terminal …

Synthesis of monodispersed, stable halide, and mixed halide perovskite nanocrystals by hot‐
injection approach is still challenging due to the fast reaction kinetics and unrevealed ligand …

Lead halide perovskites are considered to be most promising photovoltaic materials.
Highest efficiency and improved stability of perovskite solar cells have been achieved by …

First principles Density Functional Theory (DFT) hybrid functional PBESOL0 calculations of
the atomic and electronic structure of perfect CsPbI3, CsPbBr3 and CsPbCl3 crystals, as …

Abstract 2D halide perovskites feature a versatile structure, which not only enables the fine‐
tuning of their optoelectronic properties but also makes them appealing as model systems to …

Ion migration in inorganic and hybrid organic-inorganic metal halide perovskites causes
unusual phenomena in photovoltaic devices, such as current-voltage hysteresis and …