Perovskite-inspired photovoltaic materials: Toward best practices in materials characterization and calculations [Perovskite-inspired photovoltaic: Best practices in materials characterization and calculations]

Hoye, Robert L. Z.; Schulz, Philip; Schelhas, Laura T.; Holder, Aaron M.; Stone, Kevin H.; Perkins, John D.; Vigil-Fowler, Derek; Siol, Sebastian; Scanlon, David O.; Zakutayev, Andriy; Walsh, Aron; Smith, Ian C.; Melot, Brent C.; Kurchin, Rachel C.; Wang, Yiping; Shi, Jian; Marques, Francisco C.; Berry, Joseph J.; Tumas, William; Lany, Stephan; Stevanović, Vladan; Toney, Michael F.; Buonassisi, Tonio

doi:10.1021/acs.chemmater.6b03852

Title: Perovskite-inspired photovoltaic materials: Toward best practices in materials characterization and calculations [Perovskite-inspired photovoltaic: Best practices in materials characterization and calculations]

Journal Article · Mon Jan 30 00:00:00 EST 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b03852· OSTI ID:1353048

^[1]; Schulz, Philip ^[2];

^[3]; Holder, Aaron M. ^[4]; Stone, Kevin H. ^[3]; Perkins, John D. ^[2]; Vigil-Fowler, Derek ^[2];

^[2];

^[5]; Zakutayev, Andriy ^[2];

^[6]; Smith, Ian C. ^[7]; Melot, Brent C. ^[8]; Kurchin, Rachel C. ^[1]; Wang, Yiping ^[9];

^[9]; Marques, Francisco C. ^[10]; Berry, Joseph J. ^[2]; Tumas, William ^[2]; Lany, Stephan ^[2] more »

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States); Univ. of Colorado, Boulder, CO (United States)
Univ. College London, London (United Kingdom); Science and Technology Facilities Council (STFC), Harwell Campus, Oxford (United Kingdom). Diamond Light Source, Ltd.
Imperial College London, London (United Kingdom)
Stanford Univ., Stanford, CA (United States)
Univ. of Southern California, Los Angeles, CA (United States)
Rensselaer Polytechnic Inst., Troy, NY (United States)
Univ. of Campinas, Sao Paulo (Brazil)
Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)

Recently, there has been an explosive growth in research based on hybrid lead-halide perovskites for photovoltaics owing to rapid improvements in efficiency. The advent of these materials for solar applications has led to widespread interest in understanding the key enabling properties of these materials. This has resulted in renewed interest in related compounds and a search for materials that may replicate the defect-tolerant properties and long lifetimes of the hybrid lead-halide perovskites. Given the rapid pace of development of the field, the rises in efficiencies of these systems have outpaced the more basic understanding of these materials. Measuring or calculating the basic properties, such as crystal/electronic structure and composition, can be challenging because some of these materials have anisotropic structures, and/or are composed of both heavy metal cations and volatile, mobile, light elements. Some consequences are beam damage during characterization, composition change under vacuum, or compound effects, such as the alteration of the electronic structure through the influence of the substrate. These effects make it challenging to understand the basic properties integral to optoelectronic operation. Compounding these difficulties is the rapid pace with which the field progresses. This has created an ongoing need to continually evaluate best practices with respect to characterization and calculations, as well as to identify inconsistencies in reported values to determine if those inconsistencies are rooted in characterization methodology or materials synthesis. This article describes the difficulties in characterizing hybrid lead-halide perovskites and new materials and how these challenges may be overcome. The topic was discussed at a seminar at the 2015 Materials Research Society Fall Meeting & Exhibit. This article highlights the lessons learned from the seminar and the insights of some of the attendees, with reference to both recent literature and controlled experiments to illustrate the challenges discussed. The focus in this article is on crystallography, composition measurements, photoemission spectroscopy, and calculations on perovskites and new, related absorbers. We suggest how the reporting of the important artifacts could be streamlined between groups to ensure reproducibility as the field progresses.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC02-76SF00515; AC36-08GO28308; CMMI 1550941; DMF-08-19762

OSTI ID:: 1353048

Alternate ID(s):: OSTI ID: 1348877

Report Number(s):: NREL/JA-5K00-68191; TRN: US1700916

Journal Information:: Chemistry of Materials, Vol. 29, Issue 5; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 105 works

Citation information provided by
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The Physics of Light Emission in Halide Perovskite Devices Stranks, Samuel D.; Hoye, Robert L. Z.; Di, Dawei Advanced Materials, Vol. 31, Issue 47 https://doi.org/10.1002/adma.201803336	journal	September 2018
Using heterostructural alloying to tune the structure and properties of the thermoelectric Sn _1−x Ca _x Se Matthews, Bethany E.; Holder, Aaron M.; Schelhas, Laura T. Journal of Materials Chemistry A, Vol. 5, Issue 32 https://doi.org/10.1039/c7ta03694a	journal	January 2017
Advances in modelling and simulation of halide perovskites for solar cell applications Yu, Chol-Jun Journal of Physics: Energy, Vol. 1, Issue 2 https://doi.org/10.1088/2515-7655/aaf143	journal	January 2019
The Physics of Light Emission in Halide Perovskite Devices. Stranks, Samuel D.; Hoye, Robert LZ; Di, Dawei Wiley https://doi.org/10.17863/cam.32335	journalarticle	January 2019
Lead‐Free Double Perovskites for Perovskite Solar Cells Kung, Po-Kai; Li, Ming-Hsien; Lin, Pei-Ying Solar RRL, Vol. 4, Issue 2 https://doi.org/10.1002/solr.201900306	journal	August 2019
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
Scanning Probe Microscopy Applied to Organic-Inorganic Halide Perovskite Materials and Solar Cells Hieulle, Jeremy; Stecker, Collin; Ohmann, Robin Small Methods, Vol. 2, Issue 1 https://doi.org/10.1002/smtd.201700295	journal	December 2017
Impact of cesium on the phase and device stability of triple cation Pb–Sn double halide perovskite films and solar cells Tosado, Gabriella A.; Lin, Yi-Yu; Zheng, Erjin Journal of Materials Chemistry A, Vol. 6, Issue 36 https://doi.org/10.1039/c8ta06391e	journal	January 2018
Enhanced mobility CsPbI ₃ quantum dot arrays for record-efficiency, high-voltage photovoltaic cells Sanehira, Erin M.; Marshall, Ashley R.; Christians, Jeffrey A. Science Advances, Vol. 3, Issue 10 https://doi.org/10.1126/sciadv.aao4204	journal	October 2017
Fast and interpretable classification of small X-ray diffraction datasets using data augmentation and deep neural networks Oviedo, Felipe; Ren, Zekun; Sun, Shijing arXiv https://doi.org/10.48550/arxiv.1811.08425	preprint	January 2018
The Relationship between Chemical Flexibility and Nanoscale Charge Collection in Hybrid Halide Perovskites Luo, Yanqi; Aharon, Sigalit; Stuckelberger, Michael Advanced Functional Materials, Vol. 28, Issue 18 https://doi.org/10.1002/adfm.201706995	journal	March 2018
Tailored interfaces of unencapsulated perovskite solar cells for >1,000 hour operational stability Christians, Jeffrey A.; Schulz, Philip; Tinkham, Jonathan S. Nature Energy, Vol. 3, Issue 1 https://doi.org/10.1038/s41560-017-0067-y	journal	January 2018
Present status and future prospects of perovskite photovoltaics Snaith, Henry J. Nature Materials, Vol. 17, Issue 5 https://doi.org/10.1038/s41563-018-0071-z	journal	April 2018
Microstructural Characterisations of Perovskite Solar Cells - From Grains to Interfaces: Techniques, Features, and Challenges Rothmann, Mathias Uller; Li, Wei; Etheridge, Joanne Advanced Energy Materials, Vol. 7, Issue 23 https://doi.org/10.1002/aenm.201700912	journal	September 2017
Ultraviolet Photoemission Spectroscopy and Kelvin Probe Measurements on Metal Halide Perovskites: Advantages and Pitfalls Zhang, Fengyu; Silver, Scott H.; Noel, Nakita K. Advanced Energy Materials, Vol. 10, Issue 26 https://doi.org/10.1002/aenm.201903252	journal	January 2020
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
Structurally Stabilizing and Environment Friendly Triggers: Double‐Metallic Lead‐Free Perovskites Yin, Hang; Xian, Yeming; Zhang, Yongli Solar RRL, Vol. 3, Issue 9 https://doi.org/10.1002/solr.201900148	journal	May 2019
Stabilization of wide band-gap p-type wurtzite MnTe thin films on amorphous substrates Siol, Sebastian; Han, Yanbing; Mangum, John Journal of Materials Chemistry C, Vol. 6, Issue 23 https://doi.org/10.1039/c8tc01828f	journal	January 2018
Lattice strain causes non-radiative losses in halide perovskites Jones, Tw; Osherov, A.; Alsari, M. Apollo - University of Cambridge Repository https://doi.org/10.17863/cam.36307	text	January 2019

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