Characterizing MAPbI3 with the aid of first principles calculations

Matthew J. Wolf, Dibyajyoti Ghosh, Jolla Kullgren, Meysam Pazoki

Research output: Chapter or section in a book/report/conference proceedingChapter or section

2 Citations (SciVal)


Methylammonium lead iodide (MAPbI3) presents numerous characteristics which make it more complex than conventional semi-conductors. In this chapter, we present a survey of the valuable insights provided by first principles calculations into the atomic scale properties of the material. We cover the roles of different types of bonding and their influence on the structure and phase stability; dynamical effects, with an emphasis on the significant anharmonicity present due both to the soft nature of the material and rotations of the MA cation; the wide ranging influence of spin-orbit coupling on the band structure, as well as electron-phonon coupling and its influence on charge carrier dynamics; and finally, the nature of point defects, and their electronic structure and mobility.

Original languageEnglish
Title of host publicationCharacterization Techniques for Perovskite Solar Cell Materials
PublisherElsevier Masson
Number of pages20
ISBN (Electronic)9780128147276
ISBN (Print)9780128147283
Publication statusPublished - 2020


  • Anharmonic dynamics
  • Charge carrier transport
  • Density functional theory
  • Hydrogen bonding
  • Intrinsic point defects

ASJC Scopus subject areas

  • General Engineering
  • General Materials Science


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