Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 8, Issue 13, Pages 2999-3007Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b01042
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Funding
- Office of Energy Efficiency and Renewable Energy (EERE), U.S. Department of Energy [DE-EE0006712]
- Ohio Research Scholar Program
- National Science Foundation [CHE-1230246, DMR-1534686]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- National Natural Science Foundation of China [51671148, 51271134, J1210061, 11674251, 51501132, 51601132]
- Hubei Provincial Natural Science Foundation of China [2016CFB446, 2016CFB155]
- Fundamental Research Funds for the Central Universities
- CERS-China Equipment and Education Resources System [CERS-1-26]
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Using density functional theory calculations, we analyze the optical absorption properties of lead (Pb)-free metal halide perovskites (AB(2+)X(3)) and double perovskites (A(2)B(+)B(3+)X(6)) (A = Cs or monovalent organic ion, B2+ = non-Pb divalent metal, B+ = monovalent metal, B3+ = trivalent metal, X = halogen). We show that if B2+ is not Sn or Ge, Pb-free metal halide perovskites exhibit poor optical absorptions because of their indirect band gap nature. Among the nine possible types of Pb-free metal halide double perovskites, six have direct band gaps. Of these six types, four show inversion symmetry-induced parity-forbidden or weak transitions between band edges, making them not ideal for thin-film solar cell applications. Only one type of Pb-free double perovskite shows optical absorption and electronic properties suitable for solar cell applications, namely, those with B+ = In, Tl and B3+ = Sb, Bi. Our results provide important insights for designing new metal halide perovskites and double perovskites for optoelectronic applications.
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