Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties

Young Kwang Jung, Ji Hwan Lee, Aron Walsh, Aloysius Soon

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

CsSnI3 is a potential lead-free inorganic perovskite for solar energy applications due to its nontoxicity and attractive optoelectronic properties. Despite these advantages, photovoltaic cells using CsSnI3 have not been successful to date, in part due to low stability. We demonstrate how gradual substitution of Rb for Cs influences the structural, thermodynamic, and electronic properties on the basis of first-principles density functional theory calculations. By examining the effect of the Rb:Cs ratio, we reveal a correlation between octahedral distortion and band gap, including spin-orbit coupling. We further highlight the cation-induced variation of the ionization potential (work function) and the importance of surface termination for tin-based halide perovskites for engineering high-performance solar cells.

Original languageEnglish
Pages (from-to)3181-3188
Number of pages8
JournalChemistry of Materials
Volume29
Issue number7
DOIs
Publication statusPublished - 2017 Apr 11

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Tin
Ionization potential
Photovoltaic cells
Electronic properties
Optoelectronic devices
Perovskite
Solar energy
Density functional theory
Cations
Structural properties
Ion exchange
Solar cells
Orbits
Energy gap
Substitution reactions
Thermodynamic properties
Physical properties
Lead
Positive ions
perovskite

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

Cite this

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abstract = "CsSnI3 is a potential lead-free inorganic perovskite for solar energy applications due to its nontoxicity and attractive optoelectronic properties. Despite these advantages, photovoltaic cells using CsSnI3 have not been successful to date, in part due to low stability. We demonstrate how gradual substitution of Rb for Cs influences the structural, thermodynamic, and electronic properties on the basis of first-principles density functional theory calculations. By examining the effect of the Rb:Cs ratio, we reveal a correlation between octahedral distortion and band gap, including spin-orbit coupling. We further highlight the cation-induced variation of the ionization potential (work function) and the importance of surface termination for tin-based halide perovskites for engineering high-performance solar cells.",
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Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites : From Chemical Structure to Physical Properties. / Jung, Young Kwang; Lee, Ji Hwan; Walsh, Aron; Soon, Aloysius.

In: Chemistry of Materials, Vol. 29, No. 7, 11.04.2017, p. 3181-3188.

Research output: Contribution to journalArticle

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AB - CsSnI3 is a potential lead-free inorganic perovskite for solar energy applications due to its nontoxicity and attractive optoelectronic properties. Despite these advantages, photovoltaic cells using CsSnI3 have not been successful to date, in part due to low stability. We demonstrate how gradual substitution of Rb for Cs influences the structural, thermodynamic, and electronic properties on the basis of first-principles density functional theory calculations. By examining the effect of the Rb:Cs ratio, we reveal a correlation between octahedral distortion and band gap, including spin-orbit coupling. We further highlight the cation-induced variation of the ionization potential (work function) and the importance of surface termination for tin-based halide perovskites for engineering high-performance solar cells.

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