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

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 respectmore » 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.« less

Authors:
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Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1353048
Alternate Identifier(s):
OSTI ID: 1348877
Report Number(s):
NREL/JA-5K00-68191
Journal ID: ISSN 0897-4756
Grant/Contract Number:  
AC36-08GO28308; AC02-76SF00515; CMMI 1550941; DMF-08-19762
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 5; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; lead-halide perovskites; crystallography; composition measurements; photoemission spectroscopy; absorbers

Citation Formats

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., and Buonassisi, Tonio. Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations. United States: N. p., 2017. Web. doi:10.1021/acs.chemmater.6b03852.
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. Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations. United States. doi:10.1021/acs.chemmater.6b03852.
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., and Buonassisi, Tonio. Tue . "Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations". United States. doi:10.1021/acs.chemmater.6b03852. https://www.osti.gov/servlets/purl/1353048.
@article{osti_1353048,
title = {Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations},
author = {Hoye, Robert L. Z. and Schulz, Philip and Schelhas, Laura T. and Holder, Aaron M. and Stone, Kevin H. and Perkins, John D. and Vigil-Fowler, Derek and Siol, Sebastian and Scanlon, David O. and Zakutayev, Andriy and Walsh, Aron and Smith, Ian C. and Melot, Brent C. and Kurchin, Rachel C. and Wang, Yiping and Shi, Jian and Marques, Francisco C. and Berry, Joseph J. and Tumas, William and Lany, Stephan and Stevanović, Vladan and Toney, Michael F. and Buonassisi, Tonio},
abstractNote = {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.},
doi = {10.1021/acs.chemmater.6b03852},
journal = {Chemistry of Materials},
number = 5,
volume = 29,
place = {United States},
year = {Tue Feb 28 00:00:00 EST 2017},
month = {Tue Feb 28 00:00:00 EST 2017}
}

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