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

DOI: 10.1021/acs.chemmater.6b03852 DOI Help

Authors: Robert L. Z. Hoye (Massachusetts Institute of Technology) , Philip Schulz (National Renewable Energy Laboratory) , Laura T. Schelhas (SLAC National Laboratory) , Aaron M. Holder (National Renewable Energy Laboratory; University of Colorado) , Kevin H. Stone (SLAC National Accelerator Laboratory) , John D. Perkins (National Renewable Energy Laboratory) , Derek Vigil-fowler (National Renewable Energy Laboratory) , Sebastian Siol (National Renewable Energy Laboratory) , David O. Scanlon (University College London; Diamond Light Source) , Andriy Zakutayev (National Renewable Energy Laboratory) , Aron Walsh (Imperial College London) , Ian C. Smith (Stanford University) , Brent C. Melot (University of Southern California) , Rachel C. Kurchin (Massachusetts Institute of Technology) , Yiping Wang (Rensselaer Polytechnic Institute) , Jian Shi (Rensselaer Polytechnic Institute) , Francisco C. Marques (University of Campinas, Physics Institute) , Joseph J. Berry (National Renewable Energy Laboratory) , William Tumas (National Renewable Energy Laboratory) , Stephan Lany (National Renewable Energy Laboratory) , Vladan Stevanović (Colorado School of Mines; National Renewable Energy Laboratory) , Michael F. Toney (SLAC National Accelerator Laboratory) , Tonio Buonassisi (Massachusetts Institute of Technology)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Chemistry Of Materials

State: Published (Approved)
Published: March 2017

Abstract: 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.

Subject Areas: Materials

Facility: SLAC National Accelerator Laboratory