Small radius electron and hole polarons in PbX2 (X = F, Cl, Br) crystals: a computational study

Mastrikov, Yuri A.; Chuklina, N. G.; Sokolov, Maksim; Попов, А. И.; Gryaznov, Denis; Kotomin, E. A.; Maier, Joachim

doi:10.1039/d1tc01731d

Cited by 8 publications

(6 citation statements)

References 64 publications

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“…Zhang et al reported the effect of polaron formation on the carrier transport properties in cubic phase CsPbI 3 [37]. Mastrikov et al also found the electron and hole polarons in PbX 2 (X = F, Cl, Br) and constructed a clear picture of the corresponding electronic and atomic structures through first-principles calculations [38]. Although much progress has been made in the carriers of perovskite and lead halides, there is little literature on the influence of the pressure on the hot carrier cooling process.…”

Section: Resultsmentioning

confidence: 99%

A First-Principles Study on the Structural and Carrier Transport Properties of Inorganic Perovskite CsPbI3 under Pressure

et al. 2022

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Lead halide perovskite has attracted intensive attention for pressure and strain detection. Principally, pressure-induced changes in the structure and resistance of perovskite may bring great potential for developing high-performance piezoresistive pressure sensors. Herein, for the first time, we study the structural changes and the hot carrier cooling process of perovskite CsPbI3 under pressure based on density functional theory and time-dependent density functional theory. The calculation results show that the lattice constant of CsPbI3 linearly decreases and the time and path of the hot carrier cooling process change apparently under pressure. Meanwhile, the pressure will change the transition dipole moment, and the position of the k-point will not affect the optical properties of perovskite. Subsequently, the electrical conductivity enlarges as the pressure increases due to the change in charge density caused by pressure, which will be helpful for its potential application in the pressure sensors.

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Section: Resultsmentioning

confidence: 99%

A First-Principles Study on the Structural and Carrier Transport Properties of Inorganic Perovskite CsPbI3 under Pressure

et al. 2022

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“…In addition to the above three main challenges, there are also some concerns in the film fabrication process of IPSCs: it was found that the self-trapped electrons (STEL) and holes (STH) in PbCl 2 and PbBr 2 , which are one of the important components in the formation of all-inorganic perovskite, have an important influence on carrier recombination. Meanwhile, due to the different halogen-halogen distances in CsCl, CsBr, and CsI crystal structure, the temperature for STH migration onset is different, which has an important impact on the PV characteristics of C-IPSCs (as shown in Table 1) [81,82].…”

Section: Exceeding the Solubility Limit Of Cs Saltsmentioning

confidence: 99%

Recent Progress of Film Fabrication Process for Carbon-Based All-Inorganic Perovskite Solar Cells

Yang

Wang

Wang³

et al. 2023

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Although the certified power conversion efficiency of organic-inorganic perovskite solar cells (PSCs) has reached 25.7%, their thermal and long-term stability is a major challenge due to volatile organic components. This problem has been a major obstacle to their large-scale commercialization. In the last few years, carbon-based all-inorganic perovskite solar cells (C−IPSCs) have exhibited high stability and low-cost advantages by adopting the all-inorganic component with cesium lead halide (CsPbI3−xBrx, x = 0 ~ 3) and eliminating the hole-transporting layer by using cheap carbon paste as the back electrode. So far, many astonishing developments have been achieved in the field of C−IPSCs. In particular, the unencapsulated CsPbBr3 C-IPSCs exhibit excellent stability over thousands of hours in an ambient environment. In addition, the power conversion efficiencies of CsPbI3 and CsPbI2Br C-IPSCs have exceeded 15%, which is close to that of commercial multicrystalline solar cells. Obtaining high-quality cesium lead halide-based perovskite films is the most important aspect in the preparation of high-performance C-IPSCs. In this review, the main challenges in the high-quality film fabrication process for high performance C-IPSCs are summarized and the film fabrication process strategies for CsPbBr3, CsPbIBr2, CsPbI2Br, and CsPbI3 are systematically discussed, respectively. In addition, the prospects for future film fabrication processes for C-IPSCs are proposed.

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“…Testing these possibilities via spectroscopic methods will clarify the extent to which such defect formation routes are favorable and elucidate their contribution to the phase behavior, but also to the charge carrier dynamics of hybrid perovskites. Such investigation also requires further theoretical work to understand self-trapping effects in photo-active ionic materials [47].…”

Section: Photo De-mixing In Mixed Halide Perovskitesmentioning

confidence: 99%

Photo de-mixing in mixed halide perovskites: the roles of ions and electrons

et al. 2022

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Mixed halide perovskites have attracted great interest for applications in solar cells, light emitting diodes and other optoelectronic devices due to their tunability of optical properties. However, these mixtures tend to undergo de-mixing into separate phases when exposed to light, which compromises their operational reliability in devices (photo de-mixing). Several models have been proposed to elucidate the origin of the photo de-mixing process, including the contribution of strain, electronic carrier stabilization due to composition dependent electronic energies, and light induced ionic defect formation. In this perspective we discuss these hypotheses and focus on the importance of investigating defect chemical and ion transport aspects in these systems. We discuss possible optoionic effects that can contribute to the driving force of de-mixing and should therefore be considered in the overall energy balance of the process. These effects include the selective self-trapping of photo-generated holes as well as scenarios involving multiple defects. This perspective provides new insights into the origin of photo de-mixing from a defect chemistry point of view, raising open questions and opportunities related to the phase behavior of mixed halide perovskites.

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Small radius electron and hole polarons in PbX₂ (X = F, Cl, Br) crystals: a computational study

Abstract: The first principles hybrid DFT calculations were performed for small radius polarons - self-trapped electrons (STEL) and holes (STH) in PbX2 (X = F, Cl, Br) crystals, widely used as...

Cited by 8 publications

References 64 publications

A First-Principles Study on the Structural and Carrier Transport Properties of Inorganic Perovskite CsPbI3 under Pressure

A First-Principles Study on the Structural and Carrier Transport Properties of Inorganic Perovskite CsPbI3 under Pressure

Recent Progress of Film Fabrication Process for Carbon-Based All-Inorganic Perovskite Solar Cells

Photo de-mixing in mixed halide perovskites: the roles of ions and electrons

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