skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3];  [4];  [5];  [2];  [2]; ORCiD logo [2]; ORCiD logo [6];  [2]; ORCiD logo [7];  [8];  [9];  [1];  [10]; ORCiD logo [10];  [11];  [2];  [2];  [2] more »;  [12];  [13];  [1] « less
  1. Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
  2. National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States
  3. Applied Energy Programs, SLAC National Laboratory, Menlo Park, CA 94025, USA
  4. National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States; Department of Chemical and Biological Engineering, University of Colorado, Boulder, Colorado 80309, United States
  5. Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, United States
  6. University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom; Diamond Light Source, Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, United Kingdom
  7. Imperial College London, Department of Materials, Exhibition Road, London SW7 2AZ, United Kingdom
  8. Department of Chemistry, Stanford University, Stanford, California 94305, United States
  9. Department of Chemistry, University of Southern California, Los Angeles, California 90089, United States
  10. Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, United States
  11. University of Campinas, Physics Institute, 13083-859, Campinas, São Paulo, Brazil
  12. National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States; Colorado School of Mines, 1500 Illinois Street, Golden, Colorado 80401, United States
  13. Applied Energy Programs, SLAC National Laboratory, Menlo Park, CA 94025, USA; Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, Menlo Park, CA 94025, United States
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1388342
DOE Contract Number:
AC36-99GO10337
Resource Type:
Journal Article
Resource Relation:
Journal Name: Chemistry of Materials; Journal Volume: 29; Journal Issue: 5; Related Information: CNGMD partners with National Renewable Energy Laboratory (lead); Colorado School of Mines; Harvard University; Lawrence Berkeley National Laboratory; Massachusetts Institute of Technology; Oregon State University; SLAC National Accelerator Laboratory
Country of Publication:
United States
Language:
English
Subject:
solar (photovoltaic), solar (fuels), solid state lighting, phonons, thermoelectric, hydrogen and fuel cells, defects, charge transport, optics, materials and chemistry by design, synthesis (novel materials)

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. Wed . "Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations". United States. doi:10.1021/acs.chemmater.6b03852.
@article{osti_1388342,
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 = {},
doi = {10.1021/acs.chemmater.6b03852},
journal = {Chemistry of Materials},
number = 5,
volume = 29,
place = {United States},
year = {Wed Feb 22 00:00:00 EST 2017},
month = {Wed Feb 22 00:00:00 EST 2017}
}
  • 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 calculatingmore » 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.« less
  • 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 calculatingmore » 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.« less
  • Benchmarking is a community-based and (preferably) community-driven activity involving consensus-based decisions on how to make reproducible, fair, and relevant assessments. In catalysis science, important catalyst performance metrics include activity, selectivity, and the deactivation profile, which enable comparisons between new and standard catalysts. Benchmarking also requires careful documentation, archiving, and sharing of methods and measurements, to ensure that the full value of research data can be realized. Beyond these goals, benchmarking presents unique opportunities to advance and accelerate understanding of complex reaction systems by combining and comparing experimental information from multiple, in situ and operando techniques with theoretical insights derived frommore » calculations characterizing model systems. This Perspective describes the origins and uses of benchmarking and its applications in computational catalysis, heterogeneous catalysis, molecular catalysis, and electrocatalysis. As a result, it also discusses opportunities and challenges for future developments in these fields.« less
    Cited by 31
  • Benchmarking is a community-based and (preferably) community-driven activity involving consensus-based decisions on how to make reproducible, fair, and relevant assessments. In catalysis science, important catalyst performance metrics include activity, selectivity, and the deactivation profile, which enable comparisons between new and standard catalysts. Benchmarking also requires careful documentation, archiving, and sharing of methods and measurements, to ensure that the full value of research data can be realized. Beyond these goals, benchmarking presents unique opportunities to advance and accelerate understanding of complex reaction systems by combining and comparing experimental information from multiple, in situ and operando techniques with theoretical insights derived frommore » calculations characterizing model systems. This Perspective describes the origins and uses of benchmarking and its applications in computational catalysis, heterogeneous catalysis, molecular catalysis, and electrocatalysis. As a result, it also discusses opportunities and challenges for future developments in these fields.« less
  • Benchmarking is a community-based and (preferably) community-driven activity involving consensus-based decisions on how to make reproducible, fair, and relevant assessments. In catalysis science, important catalyst performance metrics include activity, selectivity, and the deactivation profile, which enable comparisons between new and standard catalysts. Benchmarking also requires careful documentation, archiving, and sharing of methods and measurements, to ensure that the full value of research data can be realized. Beyond these goals, benchmarking presents unique opportunities to advance and accelerate understanding of complex reaction systems by combining and comparing experimental information from multiple, in situ and operando techniques with theoretical insights derived frommore » calculations characterizing model systems. Lastly, this Perspective describes the origins and uses of benchmarking and its applications in computational catalysis, heterogeneous catalysis, molecular catalysis, and electrocatalysis. It also discusses opportunities and challenges for future developments in these fields.« less