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Title: Searching for “Defect-Tolerant” Photovoltaic Materials: Combined Theoretical and Experimental Screening

Abstract

Recently, we and others have proposed screening criteria for 'defect-tolerant' photovoltaic (PV) absorbers, identifying several classes of semiconducting compounds with electronic structures similar to those of hybrid lead-halide perovskites. In this work, we reflect on the accuracy and prospects of these new design criteria through a combined experimental and theoretical approach. We construct a model to extract photoluminescence lifetimes of six of these candidate PV absorbers, including four (InI, SbSI, SbSeI, and BiOI) for which time-resolved photoluminescence has not been previously reported. The lifetimes of all six candidate materials exceed 1 ns, a threshold for promising early stage PV device performance. However, there are variations between these materials, and none achieve lifetimes as high as those of the hybrid lead-halide perovskites, suggesting that the heuristics for defect-tolerant semiconductors are incomplete. Here, we explore this through first-principles point defect calculations and Shockley-Read-Hall recombination models to describe the variation between the measured materials. In light of these insights, we discuss the evolution of screening criteria for defect tolerance and high-performance PV materials.

Authors:
ORCiD logo [1]; ORCiD logo [1];  [2];  [1];  [3]; ORCiD logo [1];  [4];  [1];  [5];  [5];  [6];  [6];  [1];  [2];  [1]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  2. Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
  3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. of Cambridge, Cambridge (United Kingdom)
  4. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. of Toronto, Toronto, ON (Canada)
  5. Lithuanian Univ. of Educational Sciences, Vilnius (Lithuania)
  6. Univ. of Cambridge, Cambridge (United Kingdom)
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1372624
Report Number(s):
NREL/JA-5K00-68928
Journal ID: ISSN 0897-4756
Grant/Contract Number:
AC36-08GO28308
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 11; Journal ID: ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; photovoltaic absorbers; semiconducting compounds; electronic structures

Citation Formats

Brandt, Riley E., Poindexter, Jeremy R., Gorai, Prashun, Kurchin, Rachel C., Hoye, Robert L. Z., Nienhaus, Lea, Wilson, Mark W. B., Polizzotti, J. Alexander, Sereika, Raimundas, Zaltauskas, Raimundas, Lee, Lana C., MacManus-Driscoll, Judith L., Bawendi, Moungi, Stevanovic, Vladan, and Buonassisi, Tonio. Searching for “Defect-Tolerant” Photovoltaic Materials: Combined Theoretical and Experimental Screening. United States: N. p., 2017. Web. doi:10.1021/acs.chemmater.6b05496.
Brandt, Riley E., Poindexter, Jeremy R., Gorai, Prashun, Kurchin, Rachel C., Hoye, Robert L. Z., Nienhaus, Lea, Wilson, Mark W. B., Polizzotti, J. Alexander, Sereika, Raimundas, Zaltauskas, Raimundas, Lee, Lana C., MacManus-Driscoll, Judith L., Bawendi, Moungi, Stevanovic, Vladan, & Buonassisi, Tonio. Searching for “Defect-Tolerant” Photovoltaic Materials: Combined Theoretical and Experimental Screening. United States. doi:10.1021/acs.chemmater.6b05496.
Brandt, Riley E., Poindexter, Jeremy R., Gorai, Prashun, Kurchin, Rachel C., Hoye, Robert L. Z., Nienhaus, Lea, Wilson, Mark W. B., Polizzotti, J. Alexander, Sereika, Raimundas, Zaltauskas, Raimundas, Lee, Lana C., MacManus-Driscoll, Judith L., Bawendi, Moungi, Stevanovic, Vladan, and Buonassisi, Tonio. 2017. "Searching for “Defect-Tolerant” Photovoltaic Materials: Combined Theoretical and Experimental Screening". United States. doi:10.1021/acs.chemmater.6b05496.
@article{osti_1372624,
title = {Searching for “Defect-Tolerant” Photovoltaic Materials: Combined Theoretical and Experimental Screening},
author = {Brandt, Riley E. and Poindexter, Jeremy R. and Gorai, Prashun and Kurchin, Rachel C. and Hoye, Robert L. Z. and Nienhaus, Lea and Wilson, Mark W. B. and Polizzotti, J. Alexander and Sereika, Raimundas and Zaltauskas, Raimundas and Lee, Lana C. and MacManus-Driscoll, Judith L. and Bawendi, Moungi and Stevanovic, Vladan and Buonassisi, Tonio},
abstractNote = {Recently, we and others have proposed screening criteria for 'defect-tolerant' photovoltaic (PV) absorbers, identifying several classes of semiconducting compounds with electronic structures similar to those of hybrid lead-halide perovskites. In this work, we reflect on the accuracy and prospects of these new design criteria through a combined experimental and theoretical approach. We construct a model to extract photoluminescence lifetimes of six of these candidate PV absorbers, including four (InI, SbSI, SbSeI, and BiOI) for which time-resolved photoluminescence has not been previously reported. The lifetimes of all six candidate materials exceed 1 ns, a threshold for promising early stage PV device performance. However, there are variations between these materials, and none achieve lifetimes as high as those of the hybrid lead-halide perovskites, suggesting that the heuristics for defect-tolerant semiconductors are incomplete. Here, we explore this through first-principles point defect calculations and Shockley-Read-Hall recombination models to describe the variation between the measured materials. In light of these insights, we discuss the evolution of screening criteria for defect tolerance and high-performance PV materials.},
doi = {10.1021/acs.chemmater.6b05496},
journal = {Chemistry of Materials},
number = 11,
volume = 29,
place = {United States},
year = 2017,
month = 5
}

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