Journal ArticleDOI
Thermodynamic Stability Trend of Cubic Perovskites
Qingde Sun,Wan-Jian Yin +1 more
TLDR
This work has found that (μ + t)η, where μ and η are the octahedral factor and the atomic packing fraction, respectively, demonstrates a remarkably linear correlation with thermodynamic stability and may help the efficient high-throughput search for emerging stable perovskites and precise control of chemical compositions for stabilizing current perovkites.Abstract:
Stability is of central importance in current perovskite solar cell research and applications. Goldschmidt tolerance factor (t) recently provided qualitative guidance for experimentalists to engineer stable ABX3 perovskite by tuning effective ionic size with mixing cations or anions and for theorists to search emerging perovskites. Through first-principles calculations, we have calculated decomposition energies of 138 perovskite compounds of potential solar cell applications. Instead of t, we have found that (μ + t)η, where μ and η are the octahedral factor and the atomic packing fraction, respectively, demonstrates a remarkably linear correlation with thermodynamic stability. As a stability descriptor, (μ + t)η is able to predict the relative stability among any two perovskites with an accuracy of ∼90%. This trend is then used to predict decomposition energies of another 69 perovskites, and the results are in excellent agreement with first-principles calculations, indicating the generalization of the tre...read more
Citations
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Journal ArticleDOI
New tolerance factor to predict the stability of perovskite oxides and halides
Christopher J. Bartel,Christopher Sutton,Bryan R. Goldsmith,Runhai Ouyang,Charles B. Musgrave,Charles B. Musgrave,Luca M. Ghiringhelli,Matthias Scheffler +7 more
TL;DR: In this article, the authors developed an accurate, physically interpretable, and one-dimensional tolerance factor, τ, that correctly predicts 92% of compounds as perovskite or nonperovskiy for an experimental dataset of 576 ABX 3 materials.
Journal ArticleDOI
State of the Art and Prospects for Halide Perovskite Nanocrystals.
Amrita Dey,Junzhi Ye,Apurba De,Elke Debroye,Seung Kyun Ha,Eva Bladt,Anuraj S. Kshirsagar,Ziyu Wang,Jun Yin,Jun Yin,Yue Wang,Li Na Quan,Li Na Quan,Fei Yan,Mengyu Gao,Mengyu Gao,Xiaoming Li,Javad Shamsi,Tushar Debnath,Muhan Cao,Manuel A. Scheel,Sudhir Kumar,Julian A. Steele,Marina Gerhard,Lata Chouhan,Ke Xu,Ke Xu,Xian-Gang Wu,Yanxiu Li,Yangning Zhang,Anirban Dutta,Chuang Han,Ilka Vincon,Andrey L. Rogach,Angshuman Nag,Anunay Samanta,Brian A. Korgel,Chih-Jen Shih,Daniel R. Gamelin,Dong Hee Son,Haibo Zeng,Haizheng Zhong,Handong Sun,Hilmi Volkan Demir,Hilmi Volkan Demir,Ivan G. Scheblykin,Iván Mora-Seró,Jacek K. Stolarczyk,Jin Z. Zhang,Jochen Feldmann,Johan Hofkens,Johan Hofkens,Joseph M. Luther,Julia Pérez-Prieto,Liang Li,Liberato Manna,Maryna I. Bodnarchuk,Maryna I. Bodnarchuk,Maksym V. Kovalenko,Maksym V. Kovalenko,Maarten B. J. Roeffaers,Narayan Pradhan,Omar F. Mohammed,Osman M. Bakr,Peidong Yang,Peter Müller-Buschbaum,Prashant V. Kamat,Qiaoliang Bao,Qiao Zhang,Roman Krahne,Raquel E. Galian,Samuel D. Stranks,Sara Bals,Vasudevanpillai Biju,William A. Tisdale,Yong Yan,Robert L. Z. Hoye,Lakshminarayana Polavarapu,Lakshminarayana Polavarapu +78 more
TL;DR: A comprehensive review of metal-halide perovskite nanocrystals can be found in this article, where researchers having expertise in different fields (chemistry, physics, and device engineering) have joined together to provide a state-of-the-art overview and future prospects of metalhalide nanocrystal research.
Journal ArticleDOI
One-Pot Synthesis of Highly Stable CsPbBr3@SiO2 Core–Shell Nanoparticles
TL;DR: A robust method for the preparation of core-shell nanostructures but also sheds some light on the stabilization and applications of CsPbX3 NCs is provided.
Journal ArticleDOI
New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides
Christopher J. Bartel,Christopher Sutton,Bryan R. Goldsmith,Runhai Ouyang,Charles B. Musgrave,Charles B. Musgrave,Luca M. Ghiringhelli,Matthias Scheffler +7 more
TL;DR: An accurate, physically interpretable, and one-dimensional tolerance factor, τ, is developed that correctly predicts 92% of compounds as perovskite or nonperovskites for an experimental dataset of 576 ABX3 materials using a novel data analytics approach based on SISSO.
Journal ArticleDOI
A Critical Review of Machine Learning of Energy Materials
TL;DR: In this article, the authors provide an in-depth, critical review of ML-guided design and discovery of energy materials, a field where a novel material with superior performance (e.g., higher energy density, higher energy conversion efficiency, etc.) can have a transformative impact on the urgent global problem of climate change.
References
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Book
CRC Handbook of Chemistry and Physics
TL;DR: CRC handbook of chemistry and physics, CRC Handbook of Chemistry and Physics, CRC handbook as discussed by the authors, CRC Handbook for Chemistry and Physiology, CRC Handbook for Physics,
Journal ArticleDOI
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
TL;DR: The effective ionic radii of Shannon & Prewitt [Acta Cryst. (1969), B25, 925-945] are revised to include more unusual oxidation states and coordinations as mentioned in this paper.
Journal ArticleDOI
Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells
Woon Seok Yang,Byung-wook Park,Eui Hyuk Jung,Nam Joong Jeon,Young Chan Kim,Dong Uk Lee,Seong Sik Shin,Jangwon Seo,Eun Kyu Kim,Jun Hong Noh,Sang Il Seok +10 more
TL;DR: The introduction of additional iodide ions into the organic cation solution, which is used to form the perovskite layers through an intramolecular exchanging process, decreases the concentration of deep-level defects, enabling the fabrication of PSCs with a certified power conversion efficiency.
Journal ArticleDOI
Chemical Management for Colorful, Efficient, and Stable Inorganic–Organic Hybrid Nanostructured Solar Cells
TL;DR: This paper demonstrates highly efficient solar cells exhibiting 12.3% in a power conversion efficiency of under standard AM 1.5, for the most efficient device, as a result of tunable composition for the light harvester in conjunction with a mesoporous TiO2 film and a hole conducting polymer.
Journal ArticleDOI
Cesium-containing triple cation perovskite solar cells: improved stability, reproducibility and high efficiency
Michael Saliba,Taisuke Matsui,Ji-Youn Seo,Konrad Domanski,Juan-Pablo Correa-Baena,Mohammad Khaja Nazeeruddin,Shaik M. Zakeeruddin,Wolfgang Tress,Antonio Abate,Anders Hagfeldt,Michael Grätzel +10 more
TL;DR: In this paper, the triple cation perovskite photovoltaics with inorganic cesium were shown to be thermally more stable, contain less phase impurities and are less sensitive to processing conditions.