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Kim C, Huan TD, Krishnan S, et al. A hybrid organic-inorganic perovskite dataset. Sci Data. 2017;4:170057doi: 10.1038/sdata.2017.57.
Kim, C., Huan, T. D., Krishnan, S., & Ramprasad, R. (2017). A hybrid organic-inorganic perovskite dataset. Scientific data, 4170057. https://doi.org/10.1038/sdata.2017.57
Kim, Chiho, et al. "A hybrid organic-inorganic perovskite dataset." Scientific data vol. 4 (2017): 170057. doi: https://doi.org/10.1038/sdata.2017.57
Kim C, Huan TD, Krishnan S, Ramprasad R. A hybrid organic-inorganic perovskite dataset. Sci Data. 2017 May 09;4:170057. doi: 10.1038/sdata.2017.57. PMID: 28485719; PMCID: PMC5423391.
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Sci Data. 2017 May 09;4:170057. doi: 10.1038/sdata.2017.57.

A hybrid organic-inorganic perovskite dataset.

Scientific data

Chiho Kim, Tran Doan Huan, Sridevi Krishnan, Rampi Ramprasad

Affiliations

  1. Institute of Materials Science, University of Connecticut, 97 North Eagleville Rd., Unit 3136, Storrs, Connecticut 06269, USA.

PMID: 28485719 PMCID: PMC5423391 DOI: 10.1038/sdata.2017.57

Abstract

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.

References

  1. Phys Rev B Condens Matter. 1994 Dec 15;50(24):17953-17979 - PubMed
  2. Nature. 2013 Jul 18;499(7458):316-9 - PubMed
  3. Inorg Chem. 2003 Oct 20;42(21):6589-91 - PubMed
  4. Science. 2015 Jun 12;348(6240):1234-7 - PubMed
  5. Nat Commun. 2014 Sep 17;5:4845 - PubMed
  6. J Chem Phys. 2006 Dec 14;125(22):224106 - PubMed
  7. Sci Rep. 2016 Jan 19;6:19375 - PubMed
  8. Sci Rep. 2014 Mar 26;4:4467 - PubMed
  9. ChemSusChem. 2016 Sep 22;9(18):2648-2655 - PubMed
  10. J Am Chem Soc. 2009 May 6;131(17):6050-1 - PubMed
  11. Phys Chem Chem Phys. 2015 Jul 21;17(27):17679-87 - PubMed
  12. Dalton Trans. 2017 Mar 14;46(11):3500-3509 - PubMed
  13. J Chem Phys. 2010 Dec 14;133(22):224104 - PubMed
  14. Macromol Rapid Commun. 2014 Dec;35(24):2082-8 - PubMed
  15. ACS Appl Mater Interfaces. 2014 Jul 9;6(13):10445-51 - PubMed
  16. Science. 2015 Feb 27;347(6225):967-70 - PubMed
  17. Nature. 2013 Sep 19;501(7467):395-8 - PubMed
  18. Phys Rev B Condens Matter. 1993 Jan 1;47(1):558-561 - PubMed
  19. Adv Mater. 2015 Jan 14;27(2):346-51 - PubMed
  20. Sci Rep. 2016 Jun 28;6:28618 - PubMed
  21. Sci Rep. 2016 Feb 15;6:20952 - PubMed
  22. J Am Chem Soc. 2015 Jun 3;137(21):6804-19 - PubMed
  23. Sci Data. 2016 Mar 01;3:160012 - PubMed
  24. Phys Rev Lett. 2015 Mar 13;114(10):105503 - PubMed
  25. Chem Rev. 2016 Apr 13;116(7):4558-96 - PubMed
  26. J Chem Phys. 2004 Jun 1;120(21):9911-7 - PubMed
  27. Inorg Chem. 2003 Mar 10;42(5):1400-2 - PubMed
  28. Phys Rev B Condens Matter. 1996 Oct 15;54(16):11169-11186 - PubMed
  29. Adv Mater. 2016 Aug;28(30):6277-91 - PubMed
  30. J Chem Theory Comput. 2009 Oct 13;5(10):2754-62 - PubMed
  31. Angew Chem Int Ed Engl. 2016 Mar 1;55(10):3447-50 - PubMed

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