Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

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

Research output: Contribution to journalArticlepeer-review

106 Scopus citations


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.

Original languageEnglish
Pages (from-to)1964-1988
Number of pages25
JournalChemistry of Materials
Issue number5
StatePublished - 14 Mar 2017

Bibliographical note

Funding Information:
This work was supported as part of the Center for Next Generation Materials by Design (CNGMD), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Science under Contract No. DE-AC36-08GO28308. The authors also thank the MRSEC Shared Experimental Facilities at MIT, supported by the National Science Foundation (No.: DMF-08-19762). Use of the Stanford Synchrotron Radiation Lightsource (SLAC National Accelerator Laboratory) was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-76SF00515. P.S. was supported by the hybrid perovskite solar cell program of the National Center for Photovoltaics funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Office of Solar Energy Technology, under Award Number DE-AC36-08GO28308 DOE with the National Renewable Energy Laboratory (NREL). A.Z. was supported by the Rapid Development project funded by the same agency. Y.W. and J.S. were supported by a start-up fund from Rensselaer Polytechnic Institute and the National Science Foundation under Grant CMMI 1550941. F.C.M. was supported by MIT-Brazil/FAPESP Grant 2012/10127-5 and FAPESP Grant 2014/50718-8.

Publisher Copyright:
© 2017 American Chemical Society.


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