Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials

Xiao, Zewen; Yan, Yanfa

doi:10.1002/aenm.201701136

Title: Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials

Journal Article · Fri Aug 25 00:00:00 EDT 2017 · Advanced Energy Materials

DOI:https://doi.org/10.1002/aenm.201701136· OSTI ID:1593757

Xiao, Zewen ^[1];

^[1]

Univ. of Toledo, OH (United States). Wright Center for Photovoltaic Innovation and Commercialization

Lead halide perovskites have recently emerged as promising absorbers for fabricating low-cost and high-efficiency thin-film solar cells. The record power conversion efficiency of lead halide perovskite-based solar cells has rapidly increased from 3.8% in 2009 to 22.1% in early 2016. Such rapid improvement is attributed to the superior and unique photovoltaic properties of lead halide perovskites, such as the extremely high optical absorption coefficients and super-long photogenerated carrier lifetimes and diffusion lengths that are not seen in any other polycrystalline thin-film solar cell materials. In the past a few years, theoretical approaches have been extensively applied to understand the fundamental mechanisms responsible for the superior photovoltaic properties of lead halide perovskites and have gained significant insights. Here, this review article highlights the important theoretical results reported in literature for the understanding of the unique structural, electronic, optical, and defect properties of lead halide perovskite materials. For comparison, we also review the theoretical results reported in literature for some lead-free perovskites, double perovskites, and nonperovskites.

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Research Organization:: Duke Univ., Durham, NC (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office; National Science Foundation (NSF)

Grant/Contract Number:: EE0006712; CHE-1230246; DMR-1534686

OSTI ID:: 1593757

Alternate ID(s):: OSTI ID: 1376968

Journal Information:: Advanced Energy Materials, Vol. 7, Issue 22; ISSN 1614-6832

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 230 works

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Pure Cubic-Phase Hybrid Iodobismuthates AgBi ₂ I ₇ for Thin-Film Photovoltaics Kim, Younghoon; Yang, Zhenyu; Jain, Ankit Angewandte Chemie, Vol. 128, Issue 33 https://doi.org/10.1002/ange.201603608	journal	June 2016
Direct-indirect character of the bandgap in methylammonium lead iodide perovskite. Hutter, Em; Gélvez-Rueda, Mc; Osherov, A. Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.12468	text	January 2017
Rb as an Alternative Cation for Templating Inorganic Lead-Free Perovskites for Solution Processed Photovoltaics Harikesh, P. C.; Mulmudi, Hemant; Ghosh, Biplab Open Science Framework https://doi.org/10.17605/osf.io/894g2	text	January 2019
Direct measurement of the exciton binding energy and effective masses for charge carriers in organic–inorganic tri-halide perovskites Miyata, A.; Mitioglu, A.; Plochocka, P. Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.38431	text	January 2015
Correlation of energy disorder and open-circuit voltage in hybrid perovskite solar cells Jinsong, Huang,; Yongbo, Yuan,; Yuchuan, Shao, The University of North Carolina at Chapel Hill University Libraries https://doi.org/10.17615/gcrf-5b77	text	January 2016
Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers Brivio, Federico; Butler, Keith T.; Walsh, Aron arXiv https://doi.org/10.48550/arxiv.1401.6993	text	January 2014
Revealing the role of organic cations in hybrid halide perovskites CH3NH3PbI3 Motta, Carlo; Mellouhi, Fedwa El; Kais, Sabre arXiv https://doi.org/10.48550/arxiv.1410.8365	text	January 2014
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Merits and Challenges of Ruddlesden-Popper Soft Halide Perovskites in Electro-Optics and Optoelectronics Chen, Zhizhong; Guo, Yuwei; Wertz, Esther Advanced Materials, Vol. 31, Issue 1 https://doi.org/10.1002/adma.201803514	journal	October 2018
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First‐Principles Simulation of Carrier Recombination Mechanisms in Halide Perovskites Zhang, Xie; Shen, Jimmy‐Xuan; Van de Walle, Chris G. Advanced Energy Materials, Vol. 10, Issue 13 https://doi.org/10.1002/aenm.201902830	journal	April 2020
An Effective Strategy for Photoelectric Performance Enhancement of 2D Perovskite via Halogenating Organic Cation: A Theoretical Prediction Tang, Yong; Zhou, Yingtang; Zhong, Xiangli physica status solidi (b), Vol. 257, Issue 5 https://doi.org/10.1002/pssb.201900599	journal	January 2020
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A SrGeO ₃ inorganic electron-transporting layer for high-performance perovskite solar cells Ye, Qing-Qing; Wang, Zhao-Kui; Femi, Igbari Journal of Materials Chemistry A, Vol. 7, Issue 24 https://doi.org/10.1039/c9ta03176f	journal	January 2019
Perovskite solar cells employing an eco-friendly and low-cost inorganic hole transport layer for enhanced photovoltaic performance and operational stability Li, Xin; Yang, Junyou; Jiang, Qinghui Journal of Materials Chemistry A, Vol. 7, Issue 12 https://doi.org/10.1039/c9ta01499c	journal	January 2019
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Progress of Lead‐Free Halide Double Perovskites Igbari, Femi; Wang, Zhao‐Kui; Liao, Liang‐Sheng Advanced Energy Materials, Vol. 9, Issue 12 https://doi.org/10.1002/aenm.201803150	journal	January 2019
Low Temperature Synthesis of Stable γ‐CsPbI ₃ Perovskite Layers for Solar Cells Obtained by High Throughput Experimentation Becker, Pascal; Márquez, José A.; Just, Justus Advanced Energy Materials, Vol. 9, Issue 22 https://doi.org/10.1002/aenm.201900555	journal	April 2019
Research Direction toward Scalable, Stable, and High Efficiency Perovskite Solar Cells Park, Nam‐Gyu Advanced Energy Materials, Vol. 10, Issue 13 https://doi.org/10.1002/aenm.201903106	journal	April 2020
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Strain engineering in perovskite solar cells and its impacts on carrier dynamics Zhu, Cheng; Niu, Xiuxiu; Fu, Yuhao Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-08507-4	journal	February 2019
First principles study for band engineering of KNbO ₃ with 3d transition metal substitution Liang, Yunting; Shao, Guosheng RSC Advances, Vol. 9, Issue 13 https://doi.org/10.1039/c9ra00289h	journal	January 2019
Atomic structure and electronic properties of lead and tin based hybrid halide perovskite surface for photovoltaic applications Khanal, Rabi; Ayers, Nicholas; Banerjee, Soumik AIP Advances, Vol. 9, Issue 8 https://doi.org/10.1063/1.5111569	journal	August 2019
Inorganic vacancy-ordered perovskite Cs 2 SnCl 6 :Bi/GaN heterojunction photodiode for narrowband, visible-blind UV detection Shao, Dali; Zhu, Weiguang; Xin, Guoqing Applied Physics Letters, Vol. 115, Issue 12 https://doi.org/10.1063/1.5123226	journal	September 2019
Research Update: Bismuth-based perovskite-inspired photovoltaic materials Lee, Lana; Huq, Tahmida; Driscoll, Judith Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.28047	text	January 2018
A Novel Conductive Mesoporous Layer with a Dynamic Two-Step Deposition Strategy Boosts Efficiency of Perovskite Solar Cells to 20% Sun, Haoxuan; Deng, Kaimo; Zhu, Yayun Advanced Materials, Vol. 30, Issue 28 https://doi.org/10.1002/adma.201801935	journal	May 2018
Efficient Passivation with Lead Pyridine‐2‐Carboxylic for High‐Performance and Stable Perovskite Solar Cells Fu, Sheng; Li, Xiaodong; Wan, Li Advanced Energy Materials, Vol. 9, Issue 35 https://doi.org/10.1002/aenm.201901852	journal	August 2019
Structural effects on optoelectronic properties of halide perovskites Chen, Kun; Schünemann, Stefan; Song, Seulki Chemical Society Reviews, Vol. 47, Issue 18 https://doi.org/10.1039/c8cs00212f	journal	January 2018
Zero-dimensional hybrid iodobismuthate derivatives: from structure study to photovoltaic application Zhang, Yi; Fadaei Tirani, Farzaneh; Pattison, Philip Dalton Transactions, Vol. 49, Issue 18 https://doi.org/10.1039/d0dt00015a	journal	January 2020
Reducing Detrimental Defects for High‐Performance Metal Halide Perovskite Solar Cells Ono, Luis K.; Liu, Shengzhong (Frank); Qi, Yabing Angewandte Chemie International Edition, Vol. 59, Issue 17 https://doi.org/10.1002/anie.201905521	journal	January 2020
Research Update: Bismuth-based perovskite-inspired photovoltaic materials Lee, Lana C.; Huq, Tahmida N.; MacManus-Driscoll, Judith L. APL Materials, Vol. 6, Issue 8 https://doi.org/10.1063/1.5029484	journal	August 2018
Toward Perovskite Solar Cell Commercialization: A Perspective and Research Roadmap Based on Interfacial Engineering Rajagopal, Adharsh; Yao, Kai; Jen, Alex K. -Y. Advanced Materials, Vol. 30, Issue 32 https://doi.org/10.1002/adma.201800455	journal	June 2018
Publisher Correction: All-inorganic cesium lead iodide perovskite solar cells with stabilized efficiency beyond 15% Wang, Kang; Jin, Zhiwen; Liang, Lei Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07485-3	journal	November 2018
Significance of hydrogen bonding and other noncovalent interactions in determining octahedral tilting in the CH3NH3PbI3 hybrid organic-inorganic halide perovskite solar cell semiconductor Varadwaj, Pradeep R.; Varadwaj, Arpita; Marques, Helder M. Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-018-36218-1	journal	January 2019

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