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Title: Monitoring a Silent Phase Transition in CH 3NH 3PbI 3 Solar Cells via Operando X-ray Diffraction

The relatively modest temperature of the tetragonal-to-cubic phase transition in CH 3NH 3PbI 3 perovskite is likely to occur during real world operation of CH 3NH 3PbI 3 solar cells. In this work, we simultaneously monitor the structural phase transition of the active layer along with solar cell performance as a function of the device operating temperature. The tetragonal to cubic phase transition is observed in the working device to occur reversibly at temperatures between 60.5 and 65.4 degrees C. In these operando measurements, no discontinuity in the device performance is observed, indicating electronic behavior that is insensitive to the structural phase transition. Here, this decoupling of device performance from the change in long-range order across the phase transition suggests that the optoelectronic properties are primarily determined by the local structure in CH 3NH 3PbI 3. That is, while the average crystal structure as probed by X-ray diffraction shows a transition from tetragonal to cubic, the local structure generally remains well characterized by uncorrelated, dynamic octahedral rotations that order at elevated temperatures but are unchanged locally.
Authors:
 [1] ;  [2] ;  [2] ;  [1] ;  [1] ;  [2] ;  [1]
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource (SSRL)
  2. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
Report Number(s):
NREL/JA-5900-67115
Journal ID: ISSN 2380-8195
Grant/Contract Number:
AC36-08GO28308; AC02-76SF00515; AC36-08-GO28308
Type:
Accepted Manuscript
Journal Name:
ACS Energy Letters
Additional Journal Information:
Journal Volume: 1; Journal Issue: 5; Journal ID: ISSN 2380-8195
Publisher:
American Chemical Society (ACS)
Research Org:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Solar Energy Technologies Office (EE-4S)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; perovskite; solar cells; operando; XRD; temperature; cubic; tetragonal; phase transition
OSTI Identifier:
1332911

Schelhas, Laura T., Christians, Jeffrey A., Berry, Joseph J., Toney, Michael F., Tassone, Christopher J., Luther, Joseph M., and Stone, Kevin H.. Monitoring a Silent Phase Transition in CH3NH3PbI3 Solar Cells via Operando X-ray Diffraction. United States: N. p., Web. doi:10.1021/acsenergylett.6b00441.
Schelhas, Laura T., Christians, Jeffrey A., Berry, Joseph J., Toney, Michael F., Tassone, Christopher J., Luther, Joseph M., & Stone, Kevin H.. Monitoring a Silent Phase Transition in CH3NH3PbI3 Solar Cells via Operando X-ray Diffraction. United States. doi:10.1021/acsenergylett.6b00441.
Schelhas, Laura T., Christians, Jeffrey A., Berry, Joseph J., Toney, Michael F., Tassone, Christopher J., Luther, Joseph M., and Stone, Kevin H.. 2016. "Monitoring a Silent Phase Transition in CH3NH3PbI3 Solar Cells via Operando X-ray Diffraction". United States. doi:10.1021/acsenergylett.6b00441. https://www.osti.gov/servlets/purl/1332911.
@article{osti_1332911,
title = {Monitoring a Silent Phase Transition in CH3NH3PbI3 Solar Cells via Operando X-ray Diffraction},
author = {Schelhas, Laura T. and Christians, Jeffrey A. and Berry, Joseph J. and Toney, Michael F. and Tassone, Christopher J. and Luther, Joseph M. and Stone, Kevin H.},
abstractNote = {The relatively modest temperature of the tetragonal-to-cubic phase transition in CH3NH3PbI3 perovskite is likely to occur during real world operation of CH3NH3PbI3 solar cells. In this work, we simultaneously monitor the structural phase transition of the active layer along with solar cell performance as a function of the device operating temperature. The tetragonal to cubic phase transition is observed in the working device to occur reversibly at temperatures between 60.5 and 65.4 degrees C. In these operando measurements, no discontinuity in the device performance is observed, indicating electronic behavior that is insensitive to the structural phase transition. Here, this decoupling of device performance from the change in long-range order across the phase transition suggests that the optoelectronic properties are primarily determined by the local structure in CH3NH3PbI3. That is, while the average crystal structure as probed by X-ray diffraction shows a transition from tetragonal to cubic, the local structure generally remains well characterized by uncorrelated, dynamic octahedral rotations that order at elevated temperatures but are unchanged locally.},
doi = {10.1021/acsenergylett.6b00441},
journal = {ACS Energy Letters},
number = 5,
volume = 1,
place = {United States},
year = {2016},
month = {10}
}