Perspective: Theory and simulation of hybrid halide perovskites

Lucy D. Whalley, Jarvist M. Frost, Young Kwang Jung, Aron Walsh

Research output: Contribution to journalReview article

41 Citations (Scopus)

Abstract

Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modeling. Such "plastic crystals" feature dynamic processes across multiple length and time scales. These include the following: (i) transport of slow ions and fast electrons; (ii) highly anharmonic lattice dynamics with short phonon lifetimes; (iii) local symmetry breaking of the average crystallographic space group; (iv) strong relativistic (spin-orbit coupling) effects on the electronic band structure; and (v) thermodynamic metastability and rapid chemical breakdown. These issues, which affect the operation of solar cells, are outlined in this perspective. We also discuss general guidelines for performing quantitative and predictive simulations of these materials, which are relevant to metal-organic frameworks and other hybrid semiconducting, dielectric and ferroelectric compounds.

Original languageEnglish
Article number220901
JournalJournal of Chemical Physics
Volume146
Issue number22
DOIs
Publication statusPublished - 2017 Jun 14

Fingerprint

perovskites
halides
Lattice vibrations
Heavy ions
metastable state
Band structure
Ferroelectric materials
broken symmetry
Solar cells
Orbits
plastics
simulation
solar cells
breakdown
Metals
Thermodynamics
Plastics
orbits
life (durability)
thermodynamics

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Whalley, Lucy D. ; Frost, Jarvist M. ; Jung, Young Kwang ; Walsh, Aron. / Perspective : Theory and simulation of hybrid halide perovskites. In: Journal of Chemical Physics. 2017 ; Vol. 146, No. 22.
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Perspective : Theory and simulation of hybrid halide perovskites. / Whalley, Lucy D.; Frost, Jarvist M.; Jung, Young Kwang; Walsh, Aron.

In: Journal of Chemical Physics, Vol. 146, No. 22, 220901, 14.06.2017.

Research output: Contribution to journalReview article

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