Related papers: Dynamic Vacancy Levels in CsPbCl3 Obey Equilibrium…
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…
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 perovskite optoelectronic devices suffer from chemical degradation and current-voltage hysteresis induced by migration of highly mobile charged defects. Atomic scale molecular dynamics simulations can capture the motion of these…
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…
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generate shallow electronic states. However, how these shallow…
Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound defects that are more…
Despite their puzzling vibrational characteristics that include strong signatures of anharmonicity and thermal disorder already around room temperature, halide perovskites exhibit favorable optoelectronic properties for applications in…
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…
Defects in halide perovskites play an essential role in determining the efficiency and stability of the resulting optoelectronic devices. Here, we present a systematic study of intrinsic point defects in six primary metal halide…
Point defects in metal halide perovskites play a critical role in determining their properties and optoelectronic performance; however, many open questions remain unanswered. In this work, we apply impedance spectroscopy and deep-level…
Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…
All inorganic halide perovskites offer promising optoelectronic properties at low cost, but their structural softness and thermal instability limit applications. Density functional theory using the FP-LAPW method (WIEN2k) was used to study…
Perovskite Solar Cells (PSCs) have garnered global research interest owing to their superior photovoltaic (PV) performance. The future of photovoltaic technology lies in PSCs since they can produce power with performance on par with the…
Halide perovskites make efficient solar cells due to their exceptional optoelectronic properties, but suffer from several stability issues. The characterization of the degradation processes is challenging because of the limitations in the…
All-inorganic halide perovskites have attracted a great interest as a promising light harvester of perovskite solar cells due to their enhanced chemical stability. In this work we investigate the material properties of solid solutions…
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…
The long-term stability of halide perovskite solar cells (PSCs) remains the critical problem of this photovoltaic technology. Different structural defects formed in the thin-film perovskite films were considered as a main trigger for the…
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…
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…
Defect tolerance is a critical enabling factor for efficient lead-halide perovskite materials, but the current understanding is primarily on band-edge (cold) carriers, with significant debate over whether hot carriers (HCs) can also exhibit…