Optoelectronic Properties and the Stability of Mixed MA1 − xIAxPbI3 Perovskites

Vega, Erika; Mollar, M.; Marı́, B.

doi:10.1002/ente.201900743

Cited by 4 publications

(2 citation statements)

References 22 publications

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“…38 The tolerance factor and experimental band gap are shown in Figure 1C. 23,[39][40][41][42] In practice, cubic-like phase perovskites can be observed as t lies between 0.8 and 1, 23 whereas cubic RbPbI 3,…”

Section: Structure and Electronic Propertiesmentioning

confidence: 98%

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Reviewing and understanding the stability mechanism of halide perovskite solar cells

Zhang

Shen

Guo

et al. 2020

InfoMat

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Finding sustainable and renewable energy to replace traditional fossil fuel is critical for reducing greenhouse gas emission and avoiding environment pollution. Solar cells that convert energy of sunlight into electricity offer a viable route for solving this issue. At present, halide perovskites are the most potential candidate materials for solar cell with considerable power conversion efficiency, whereas their stability remains a challenge. In this work, we summarize four different key factors that influence the stability of halide perovskites: (a) effect of environmental moisture on the degradation of halide perovskites. The performance of halide perovskite solar cells is reduced due to hydrated crystal hinders the diffusion of photo‐generated carriers, which can be solved by materials encapsulation technique; (b) photo‐induced instability. Through uncovering the underlying physical mechanism, we note that materials engineering or novel device structure can extend the working life of halide perovskites under continuous light exposure; (c) thermal stability. Halide perovskites are rapidly degraded into PbI2 and volatile substances as heating due to lower formation energy, whereas hybrid perovskite is little changed; (d) electric field effect in the degradation of halide perovskites. The electric field impacts significantly on the carrier separation, changes direction of photo‐induced currents and generates switchable photovoltaic effect. For each key factor, we have shown in detail the underlying physical mechanisms and discussed the strategies to overcome this stability difficulty. We expect this review from both theoretical and experimental points of view can be beneficial for development of perovskite solar cell materials and promotes practical applications.

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Section: Structure and Electronic Propertiesmentioning

confidence: 98%

“…EAPbI 3 , 38,40,50 GAPbI 3 , 38,41 and IAPbI 3 38,42 have not been discovered so far. It is noted that adding large molecules could lead to a twodimensional layer structure of perovskites, 40,[51][52][53][54] and mixing-cation 38,42,55,56 or halide [30][31][32][57][58][59] allow us to tune the band gap continuously.…”

Section: 49mentioning

confidence: 99%

Reviewing and understanding the stability mechanism of halide perovskite solar cells

Zhang

Shen

Guo

et al. 2020

InfoMat

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Rapid Decoherence Induced by Light Expansion Suppresses Charge Recombination in Mixed Cation Perovskites: Time-Domain ab Initio Analysis

Wang

Long

2020

J. Phys. Chem. Lett.

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Using time-domain density functional theory combined with nonadiabatic molecular dynamics, we have investigated the effect of light-induced lattice expansion on the nonradiative electron–hole recombination in the mixed-cation perovskite FA0.75MA0.25PbI3. We demonstrate that charge carrier lifetime extends by a factor of 1.5 within 1% lattice expansion; the bandgap grows only by 0.04 eV; the electron–phonon coupling increases by 13%; and the decoherence time shortens by 37%. The small bandgap change has negligible influence on recombination times. Lattice expansion enhances atomic fluctuations that lead to the enhancement of electron–phonon coupling and acceleration of decoherence. By creating several high-frequency phonon modes, the lattice expansion shortens the decoherence time further. As a result, rapid decoherence beats an enhanced electron–phonon coupling, playing the dominant role in suppressing the nonradiative electron–hole recombination. The light-induced lattice expansion or strain effects provide a rational route to improve the perovskite photovoltaic and photoelectronic device performance.

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Predicting the Formability of Hybrid Organic–Inorganic Perovskites via an Interpretable Machine Learning Strategy

Zhang

et al. 2021

J. Phys. Chem. Lett.

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Predicting the formability of perovskite structure for hybrid organic−inorganic perovskites (HOIPs) is a prominent challenge in the search for the required materials from a huge search space. Here, we propose an interpretable strategy combining machine learning with a shapley additive explanations (SHAP) approach to accelerate the discovery of potential HOIPs. According to the prediction of the best classification model, top-198 nontoxic candidates with a probability of formability (P f ) of >0.99 are screened from 18560 virtual samples. The SHAP analysis reveals that the radius and lattice constant of the B site (r B and LC B ) are positively related to formability, while the ionic radius of the A site (r A ), the tolerant factor (t), and the first ionization energy of the B site (I 1B ) have negative relations. The significant finding is that stricter ranges of t (0.84−1.12) and improved tolerant factor τ (critical value of 6.20) do exist for HOIPs, which are different from inorganic perovskites, providing a simple and fast assessment in the design of materials with an HOIP structure.

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Optoelectronic Properties and the Stability of Mixed MA_1 − xIA_xPbI₃ Perovskites

Cited by 4 publications

References 22 publications

Reviewing and understanding the stability mechanism of halide perovskite solar cells

Reviewing and understanding the stability mechanism of halide perovskite solar cells

Rapid Decoherence Induced by Light Expansion Suppresses Charge Recombination in Mixed Cation Perovskites: Time-Domain ab Initio Analysis

Predicting the Formability of Hybrid Organic–Inorganic Perovskites via an Interpretable Machine Learning Strategy

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