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Halide perovskites are known for their rich phase diagram and superior performance in diverse optoelectronics applications. The latter property is often attributed to the long electron-hole recombination time, whose underlying physical…
Halide perovskites are promising optoelectronic materials, but their time-dependent permanent deformation under illumination (i.e., photo-creep) is poorly understood, limiting their mechanical stability. Here we report wavelength-dependent…
Stability and toxicity issues with the hybrid lead iodide perovskite MAPbI$_3$ necessitate a hunt for potential alternatives. Here, we shed light on promising photovoltaic properties of gold mixed-valence halide perovskites…
Migration of halide defects guides ion transport in metal halide perovskites and controls the kinetics of halide mixing and phase separation. We study the diffusion of halide vacancies and interstitials in \ce{CsPb(I_{x}Br_{1-x})_{3}} and…
The outstanding performance of organic-inorganic metal trihalide solar cells benefits from the exceptional photo-physical properties of both electrons and holes in the material. Here, we directly probe the free-carrier dynamics in Cs-doped…
Excellent conversion efficiencies of over 20 % and facile cell production have placed hybrid perovskites at the forefront of novel solar cell materials with CH3NH3PbI3 being its archetypal compound. The question why CH3NH3PbI3 has such…
The hybrid halide perovskite CH$_{3}$NH$_{3}$PbI$_{3}$ has enabled solar cells to reach an efficiency of about 18\%, demonstrating a pace for improvements with no precedents in the solar energy arena. Despite such explosive progress, the…
Perovskite-based solar cells are promising due to their rapidly improving efficiencies, but suffer from instability issues. Recently it has been claimed that one of the key contributors to the instability of perovskite solar cells is ion…
Ionic migration in organo-halide perovskites plays an important role in operation of perovskite based solar cells and light emitting diodes. Despite the ionic migration being a reversible process, it often leads to worsening of perovskite…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
We theoretically investigate lead iodide perovskites of general formula APbI$_3$ for a series of metallic cations (namely Cs$^+$, Rb$^+$, K$^+$, Na$^+$ and Li$^+$) by means of the density functional theory, GW method and Bethe-Salpeter…
Lead halide perovskites have emerged as promising materials for optoelectronic applications due to their exceptional properties. In the all-inorganic CsPbBr3 perovskites, ferroelastic domains formed during phase transitions enhance bulk…
The organic-inorganic hybrid perovskite CH3NH3PbI3 has attracted significant interest for its high performance in converting solar light into electrical power with an efficiency exceeding 20%. Unfortunately, chemical stability is one major…
Metal halide perovskite solar cells have gained widespread attention due to their high efficiency and high defect tolerance. The absorbing perovskite layer is as a mixed electron-ion conductor that supports high rates of ion and charge…
We explore the interface properties of perovskite heterostructure CsPbBr$_3$/CsPbI$_3$ through first-principles calculations. The structural interface is formed by the bonding of Cs-Br and Cs-I with bond length of $\sim$4.106 and 3.922 \AA.…
Halide perovskites are a promising class of materials for optoelectronic applications, due to their excellent optoelectronic performance. However, they suffer several dynamical degradation problems, the characterization of which is…
Halide perovskites have emerged as promising materials for next-generation photovoltaics, laser sources and X-ray detectors. There is intense debate as to whether some photoactive halide perovskites exhibit ferroelectric behaviour and…
CH3NH3PbI3 perovskite is nowadays amongst the most promising photovoltaic materials for energy conversion. We have studied by ab-initio calculations, using several levels of approximation - namely density functional theory including…
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various optoelectronic applications, yet a comprehensive understanding of their dynamics is still elusive. Here, we offer insight into the dynamics of prototypical 2D…
Solid-state materials with high ionic conduction are necessary to many technologies including all-solid-state Li-ion batteries. Understanding how crystal structure dictates ionic diffusion is at the root of the development of fast ionic…