Related papers: Tracing Ion Migration in Halide Perovskites with M…
We characterized the formation of vacancies at a surface slab model and contrasted the results with the bulk of lead-halide perovskites using cubic and tetragonal CsPbI$_3$ as representative structures. The defect-free CsI-terminated (100)…
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…
Organic-inorganic semiconductors, which adopt the perovskite crystal structure, have perturbed the landscape of contemporary photovoltaics research. In this Account, we discuss the internal motion of methylammonium lead iodide…
Despite the rapid rise in the performance of a variety of perovskite optoelectronic devices with vertical charge transport, the effects of ion migration remain a common and longstanding Achilles heel limiting the long-term operational…
Tin-based halide perovskites have emerged as promising lead-free alternatives for optoelectronic applications, yet their structural stability and phase behavior at finite temperatures remain challenging to predict. Here, we assess the…
We consider the Br vacancy in CsPbBr3 as a prototype for the impact of structural dynamics on defect energetics in halide perovskites (HaPs). Using first-principles molecular dynamics based on density functional theory, we find that the…
Metal halide perovskites exhibit coupled electronic and ionic properties that determine their photovoltaic performance and operational stability. Understanding and quantifying ionic transport are therefore essential for advancing perovskite…
Perovskite solar cells are notorious for exhibiting transient behaviour not seen in conventional inorganic semiconductor devices. Significant inroads have been made into understanding this fact in terms of rapid ion migration, now a…
Ion transport properties in metal-halide perovskite still constitute a subject of intense research because of the evident connection between mobile defects and device performance and operation degradation. In the specific case of X-ray…
The high performance of hybrid perovskite based devices is attributed to its excellent bulk-transport properties. However, carrier dynamics, especially at the metal-perovskite interface, and its influence on device operation are not widely…
The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials has only recently enabled modeling the finite temperature…
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…
Despite the widespread use of solution-processable hybrid organic-inorganic perovskites in photovoltaic and light-emitting applications, determination of their intrinsic charge transport parameters has been elusive due to the variability of…
Predicting and explaining charge carrier transport in halide perovskites is a formidable challenge because of the unusual vibrational and electron-phonon coupling properties of these materials. This study explores charge carrier transport…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
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…
The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the relaxation time…
Migration of halogen vacancies is one of the primary sources of phase segregation and material degradation in lead-halide perovskites. Here we use first principles density functional theory to compare migration energy barriers and paths of…
All-inorganic halide perovskites have received a lot 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…
Solar cells based on organic-inorganic metal halide perovskites show efficiencies close to highly-optimized silicon solar cells. However, ion migration in the perovskite films leads to device degradation and impedes large scale commercial…