Principles of chemical bonding and band gap engineering in hybrid organic-inorganic halide perovskites

Research output: Contribution to journalArticle

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Abstract

The performance of solar cells based on hybrid halide perovskites has seen an unparalleled rate of progress, while our understanding of the underlying physical chemistry of these materials trails behind. Superficially, CH3NH3PbI3 is similar to other thin-film photovoltaic materials: a semiconductor with an optical band gap in the optimal region of the electromagnetic spectrum. Microscopically, the material is more unconventional. Progress in our understanding of the local and long-range chemical bonding of hybrid perovskites is discussed here, drawing from a series of computational studies involving electronic structure, molecular dynamics, and Monte Carlo simulation techniques. The orientational freedom of the dipolar methylammonium ion gives rise to temperature-dependent dielectric screening and the possibility for the formation of polar (ferroelectric) domains. The ability to independently substitute on the A, B, and X lattice sites provides the means to tune the optoelectronic properties. Finally, ten critical challenges and opportunities for physical chemists are highlighted.

Original languageEnglish
Pages (from-to)5755-5760
Number of pages6
JournalJournal of Physical Chemistry C
Volume119
Issue number11
DOIs
Publication statusPublished - 2015 Mar 19

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perovskites
halides
Energy gap
engineering
electromagnetic spectra
zwitterions
physical chemistry
Drawing (graphics)
Physical chemistry
screening
solar cells
Optical band gaps
substitutes
molecular dynamics
electronic structure
Optoelectronic devices
Ferroelectric materials
Electronic structure
Molecular dynamics
Solar cells

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

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abstract = "The performance of solar cells based on hybrid halide perovskites has seen an unparalleled rate of progress, while our understanding of the underlying physical chemistry of these materials trails behind. Superficially, CH3NH3PbI3 is similar to other thin-film photovoltaic materials: a semiconductor with an optical band gap in the optimal region of the electromagnetic spectrum. Microscopically, the material is more unconventional. Progress in our understanding of the local and long-range chemical bonding of hybrid perovskites is discussed here, drawing from a series of computational studies involving electronic structure, molecular dynamics, and Monte Carlo simulation techniques. The orientational freedom of the dipolar methylammonium ion gives rise to temperature-dependent dielectric screening and the possibility for the formation of polar (ferroelectric) domains. The ability to independently substitute on the A, B, and X lattice sites provides the means to tune the optoelectronic properties. Finally, ten critical challenges and opportunities for physical chemists are highlighted.",
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Principles of chemical bonding and band gap engineering in hybrid organic-inorganic halide perovskites. / Walsh, Aron.

In: Journal of Physical Chemistry C, Vol. 119, No. 11, 19.03.2015, p. 5755-5760.

Research output: Contribution to journalArticle

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