Temperature-Dependent Chirality in Halide Perovskites.

With the use of chiral organic cations in two-dimensional metal halide perovskites, chirality can be induced in the metal halide layers, which results in semiconductors with intriguing chiral optical and spin-selective transport properties. The chiral properties strongly depend upon the temperature, despite the basic crystal symmetry not changing fundamentally. We identify a set of descriptors that characterize the chirality of metal halide perovskites, such as MBAPbI, and study their temperature dependence using molecular dynamics simulations with on-the-fly machine-learning force fields obtained from density functional theory calculations.

Mixing I and Br in Inorganic Perovskites: Atomistic Insights from Reactive Molecular Dynamics Simulations.

All-inorganic halide perovskites have received a great deal of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the optoelectronic properties of CsPbI and CsPbBr, perovskites with CsPb(BrI) mixed compositions are commonly used. An additional benefit is that without sacrificing the optoelectronic properties for applications such as solar cells or light-emitting diodes, small amounts of Br in CsPbI can prevent the inorganic perovskite from degrading to a photo-inactive non-perovskite yellow phase.

Correction: How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields.

Correction for 'How fast do defects migrate in halide perovskites: insights from on-the-fly machine-learned force fields' by Mike Pols , , 2023, , 4660-4663, https://doi.org/10.1039/D3CC00953J.

Discrete Elemental Distributions inside a Single Mixed-Halide Perovskite Nanocrystal for the Self-Assembly of Multiple Quantum-Light Sources.

An in-depth understanding of the structure-property relationships in semiconductor mixed-halide perovskites is critical for their potential applications in various light-absorbing and light-emitting optoelectronic devices. Here we show that during the crystal growth of mixed-halide CsPbBrI nanocrystals (NCs), abundant Ruddlesden-Popper (RP) plane stacking faults are formed to release the lattice strain. These RP planes hinder the exchange of halide species across them, resulting in the presence of multiple nanodomains with discrete mixed-halide compositions inside a single CsPbBrI NC.

Over-18%-Efficiency Quasi-2D Ruddlesden-Popper Pb-Sn Mixed Perovskite Solar Cells by Compositional Engineering.

Quasi-two-dimensional (2D) Pb-Sn mixed perovskites show great potential in applications of single and tandem photovoltaic devices, but they suffer from low efficiencies due to the existence of horizontal 2D phases. Here, we obtain a record high efficiency of 18.06% based on 2D ⟨⟩ = 5 Pb-S mixed perovskites (-BAMA(PbSn)I, = 0.