Skip to main content

Thank you for visiting You are using a browser version with limited support for CSS. To obtain the best experience, we recommend you use a more up to date browser (or turn off compatibility mode in Internet Explorer). In the meantime, to ensure continued support, we are displaying the site without styles and JavaScript.


Hydrogen freedom linked to perovskite efficiency

First-principles calculations on a prototypical hybrid organic–inorganic perovskite reveal an unexpected role for hydrogen defects in the optoelectronic properties of this material.

Access options

Rent or Buy article

Get time limited or full article access on ReadCube.


All prices are NET prices.

Fig. 1: MAPbI3 and defects within it.


  1. 1.

    Green, M. A., Ho-Baillie, A. & Snaith, H. J. Nat. Photon. 8, 506–514 (2014).

    CAS  Article  Google Scholar 

  2. 2.

    Stranks, S. D. & Snaith, H. J. Nat. Nanotechnol. 10, 391–402 (2015).

    CAS  Article  Google Scholar 

  3. 3.

    Sutherland, B. R. & Sargent, E. H. Nat. Photon. 10, 295–302 (2016).

    CAS  Article  Google Scholar 

  4. 4.

    Brenner, T. M., Egger, D. A., Kronik, L., Hodes, G. & Cahen, D. Nat. Rev. Mater. 1, 15007 (2016).

    CAS  Article  Google Scholar 

  5. 5.

    Egger, D. A. et al. Adv. Mater. 30, 1800691 (2018).

    Article  Google Scholar 

  6. 6.

    Zhang, X., Shen, J.-X., Turiansky, M. E. & Van de Walle, C. G. Nat. Mater. (2021).

  7. 7.

    Frost, J. M. & Walsh, A. Acc. Chem. Res. 49, 528–535 (2016).

    CAS  Article  Google Scholar 

  8. 8.

    Chen, B., Rudd, P. N., Yang, S., Yuan, Y. B. & Huang, J. Chem. Soc. Rev. 48, 3842–3867 (2019).

    CAS  Article  Google Scholar 

  9. 9.

    Yang, W. S. et al. Science 356, 1376–1379 (2017).

    CAS  Article  Google Scholar 

  10. 10.

    Min, H. et al. Science 366, 749–753 (2019).

    CAS  Article  Google Scholar 

  11. 11.

    Egger, D. A., Kronik, L. & Rappe, A. M. Angew. Chem. Int. Ed. 54, 12437 (2015).

    CAS  Article  Google Scholar 

  12. 12.

    Ceratti, D. R. et al. Adv. Mater. 32, 2002467 (2020).

    CAS  Article  Google Scholar 

  13. 13.

    Sadhu, S., Buffeteau, T., Sandrez, S., Hirsch, L. & Bassani, D. M. J. Am. Chem. Soc. 142, 10431–10437 (2020).

    CAS  Article  Google Scholar 

Download references

Author information



Corresponding author

Correspondence to Leeor Kronik.

Ethics declarations

Competing interests

The authors declare no competing interests.

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Kronik, L., Rappe, A.M. Hydrogen freedom linked to perovskite efficiency. Nat. Mater. (2021).

Download citation


Quick links

Nature Briefing

Sign up for the Nature Briefing newsletter — what matters in science, free to your inbox daily.

Get the most important science stories of the day, free in your inbox. Sign up for Nature Briefing