A hybrid organic-inorganic perovskite dataset

Hybrid organic-inorganic perovskites (HOIPs) have been attracting a great deal of attention due to their versatility of electronic properties and fabrication methods. We prepare a dataset of 1,346 HOIPs, which features 16 organic cations, 3 group-IV cations and 4 halide anions. Using a combination of an atomic structure search method and density functional theory calculations, the optimized structures, the bandgap, the dielectric constant, and the relative energies of the HOIPs are uniformly prepared and validated by comparing with relevant experimental and/or theoretical data. We make the dataset available at Dryad Digital Repository, NoMaD Repository, and Khazana Repository (http://khazana.uconn.edu/), hoping that it could be useful for future data-mining efforts that can explore possible structure-property relationships and phenomenological models. Progressive extension of the dataset is expected as new organic cations become appropriate within the HOIP framework, and as additional properties are calculated for the new compounds found. Design Type(s) data integration objective • database creation objective Measurement Type(s) material properties Technology Type(s) computational modeling technique Factor Type(s) cation Design Type(s) data integration objective • database creation objective Measurement Type(s) material properties Technology Type(s) computational modeling technique Factor Type(s) cation Machine-accessible metadata file describing the reported data (ISA-Tab format)

• Publication year

  2017

• Venue

  Scientific Data

• Publication date

  2017-05-09

• Fields of study

  Medicine, Materials Science, Chemistry

• Identifiers
  DOI 10.1038/sdata.2017.57PMID 28485719PMCID 5423391
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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