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

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.
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:
Report Number(s):
Journal ID: ISSN 0897-4756
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Chemistry of Materials
Additional Journal Information:
Journal Volume: 29; Journal Issue: 11; Journal ID: ISSN 0897-4756
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)
Country of Publication:
United States
14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; photovoltaic absorbers; semiconducting compounds; electronic structures
OSTI Identifier: