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Hidden role of Bi incorporation in nonradiative recombination in methylammonium lead iodide

Journal Article · · Journal of Materials Chemistry. A
DOI:https://doi.org/10.1039/d0ta04968a· OSTI ID:1635149
 [1];  [2];  [3];  [3]
  1. Univ. of California, Santa Barbara, CA (United States); Materials Department, University of California, Santa Barbara
  2. Univ. of California, Santa Barbara, CA (United States); Univ. of California, Berkeley, CA (United States)
  3. Univ. of California, Santa Barbara, CA (United States)
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Bismuth incorporation has been shown to significantly decrease the performance of perovskite solar cells, which has led to the common belief that BiPb is a strong nonradiative recombination center in hybrid perovskites. Using rigorous first-principles calculations, we demonstrate that BiPb is not an efficient recombination center. However, Bi acts as a donor, and pushes the Fermi level closer to the conduction band; this shift promotes the formation of iodine interstitials, which are the actual nonradiative recombination centers. Here, these insights explain why Bi incorporation is detrimental for the photovoltaic performance. More generally, it draws attention to the detrimental role unintentionally incorporated impurities can play, not by acting as nonradiative recombination centers themselves, but by shifting the Fermi level and thereby promoting the formation of efficiency-killing defects.
Research Organization:
Univ. of California, Santa Barbara, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC02-05CH11231; SC0010689
OSTI ID:
1635149
Alternate ID(s):
OSTI ID: 1837831
OSTI ID: 1635052
Journal Information:
Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 26 Vol. 8; ISSN JMCAET; ISSN 2050-7488
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
defects and impurities
first-principles calculations
hybrid perovskites
nonradiative recombination