Atomistic models of metal halide perovskites

Research output: Contribution to journalReview articlepeer-review

6 Scopus citations


Metal halide perovskites exhibit a variety of weird and wonderful macroscopic properties, but it can be challenging to connect them to the underlying microscopic structure. Computer simulations at the atomic scale, based on classical and quantum techniques, have been valuable for making this connection. Beyond computing the optoelectronic properties of known compositions and structures, perovskite modeling has become increasingly predictive in the description of emergent properties at surfaces and interfaces, as well as providing important directions for the exploration of new crystal chemistries in perovskite-inspired materials.

Original languageEnglish
Pages (from-to)3867-3873
Number of pages7
Issue number12
StatePublished - 1 Dec 2021

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© 2021 Elsevier Inc.


  • computational materials science
  • materials modeling
  • perovskites
  • solar cells


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