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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…
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…
Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photo-battery device. Here, we investigate Li ions…
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…
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…
The understanding of the mixed ionic-electronic nature of charge transport in Metal Halide Perovskites (MHPs) and the role of morphological and interface defects is crucial for improving the performance of MHP based photovoltaic devices. We…
Metal halide perovskites (MHPs) are nowadays one of the most studied semiconductors due to their exceptional performance as active layers in solar cells. Although MHPs are excellent solid-state semiconductors, they are also ionic compounds,…
We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-grained structures. With a mixed quantum-classical hopping…
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…
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…
With the rapid evolution of lead halide perovskite solar cells, there are considerable evidences that the mobile ions strongly impact their properties. However, except the activation energy, the other properties of ionic migration are…
We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI$_3$. Specifically, we test how the inclusion of…
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…
The hybrid halide perovskite CH$_3$NH$_3$PbI$_3$ is easy to manufacture and inexpensive. Despite these, its efficiency as a solar cell is comparable to today's efficient solar cells. For these reasons, it is attracting a lot of attention…
Metal halide perovskites possess many physical properties amenable to optoelectronic applications, whereas the realization of these potentials has been hampered by their environmental and electronic instabilities. The morphological and…
Halide perovskites have attracted increasing research attention regarding their outstanding optoelectronic applications. Owing to its low activation energy, ion migration is implicated in the long-term stability and many unusual transport…
Organic-inorganic metal halide perovskite devices have generated significant interest for LED, photodetector, and solar cell applications due to their attractive optoelectronic properties and substrate-choice flexibility1-4. These devices…
Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH3NH3PbI3 with a…
Ionic migration has been proposed as a possible cause of photovoltaic current-voltage hysteresis in hybrid perovskite solar cells. However, a major objection to this hypothesis is that hysteresis can be reduced by changing the interfacial…
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…