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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…

Materials Science · Physics 2025-05-20 Viren Tyagi , Mike Pols , Geert Brocks , Shuxia Tao

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…

One of the main challenges for perovskite solar cells (PSC) is their stability, due to environment-induced perovskite decomposition. The resulting decomposition compounds are mobile and may, therefore, react with charge carrier extraction…

Applied Physics · Physics 2019-09-30 Svetlana Sirotinskaya , Roland Schmechel , Niels Benson

Ion migration in halide perovskites is a key factor limiting the operational stability of solar cells due to formation of halogen ion enriched domains and accumulation layers. The present work demonstrates the manifestation of ion migration…

Materials Science · Physics 2025-12-09 Vladimir Ivanov , Eduard Ageev , Denis Danilov , Eduard Danilovskiy , Dmitry Gets

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,…

Methylammonium lead iodide, as related organometal halide perovskites, emerged recently as a particularly attractive material for photovoltaic applications. The origin of its appealing properties is sometimes assigned to its potential…

Materials Science · Physics 2022-04-04 Wen-Yi Tong , Jin-Zhu Zhao , Philippe Ghosez

Mobility measurements in highly resistive methylammonium lead iodide (MAPI) are challenging due to high impedance, ion drift, and low mobility. We show that we can address the challenge using intensity-dependent photo-Hall measurements. The…

Organometallic lead halide perovskites are highly efficient materials for solar cells and other optoelectronic applications due to their high quantum efficiency and exceptional semiconducting properties. A peculiarity of these perovskites…

The use of methylammonium (MA) lead halide perovskites \ce{CH3NH3PbX3} (X=I, Br, Cl) in perovskite solar cells (PSCs) has made great progress in performance efficiency during recent years. However, the rapid decomposition of \ce{MAPbI3} in…

Magneto-ionic control of magnetic properties through ionic migration has shown promise in enabling new functionalities in energy-efficient spintronic devices. In this work, we demonstrate the effect of helium ion irradiation and oxygen…

According to defect chemistry, the experimental observations of enhanced cation diffusion in a reducing atmosphere in zirconia, ceria and barium titanate are in support of an interstitial mechanism. Yet previous computational studies always…

Materials Science · Physics 2018-08-16 Yanhao Dong , Liang Qi , Ju Li , I-Wei Chen

Halide perovskites have emerged as revolutionary materials for high performance photovoltaics and optoelectronics due to their superior optoelectronic properties. The physical origin for the superior optoelectronic properties of halide…

Applied Physics · Physics 2023-08-04 Xiaoming Wen , Baohua Jia

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…

Perovskites with fast oxygen ion conduction can enable technologies like solid oxide fuel cells. One component of fast oxygen ion conduction is low oxygen migration barrier. Here we apply ab initio methods on over 40 perovskites to produce…

Materials Science · Physics 2016-09-13 Tam Mayeshiba , Dane Morgan

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…

Materials Science · Physics 2023-08-02 Veysel Çelik

The bandgap tunability of mixed-halide perovskites makes them promising candidates for light emitting diodes and tandem solar cells. However, illuminating mixed-halide perovskites results in the formation of segregated phases enriched in a…

Organic-inorganic hybrid perovskite architecture could serve as a robust platform for materials design to realize functionalities beyond photovoltaic applications. We explore caloric effects in organometal halide perovskites, taking…

Materials Science · Physics 2016-04-21 Shi Liu , Ronald E. Cohen

The chemical stability of methylammonium lead iodide (\ce{MAPbI3}) under humid conditions remains the primary challenge facing halide perovskite solar cells. We investigate defect processes in the water-intercalated iodide perovskite…

Materials Science · Physics 2018-03-14 Yun-Hyok Kye , Chol-Jun Yu , Un-Gi Jong , Yue Chen , Aron Walsh

We use scanning probe microscopy to study ion migration in the formamidinium (FA)-containing halide perovskite semiconductor $Cs_{0.22}FA_{0.78}Pb(I_{0.85}Br_{0.15})_3$ in the presence and absence of chemical surface passivation. We measure…

Transient opto-electrical measurements of methylammonium lead iodide (MALI) perovskite solar cells (PSCs) are performed and analyzed in order to elucidate the operating mechanisms. The current response to a light pulse or voltage pulse…

Materials Science · Physics 2016-11-22 Martin Thomas Neukom