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Metal-free perovskites for non linear optical materials

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Abstract

We identify the existence of non linear optical (NLO) activity in a number of novel ABX3-type metal-free perovskites, where A is a highly tuneable organic cation, B is a NH4 cation and X is a halide anion. Through systematic first-principles calculations, we identify important trends to chart the second-harmonic generation of this class of materials. We study three perovskites MDABCO–NH4I3, CNDABCO–NH4I3 and ODABCO–NH4I3 for use as deep-UV second-harmonic generation materials. We identify the role of the dipole moment imparted by the organic group on the A cation as an important parameter to tune the NLO properties of these materials. We apply this knowledge functionalising the organic group DABCO with the highly polar cyanide CN group, and we demonstrate a significant improvement of the NLO response in this family of materials. These findings can accelerate the application of metalfree perovskites as inexpensive, non-toxic, earth-abundant materials for the next generation of optical communication applications.

Graphical abstract: Metal-free perovskites for non linear optical materials

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Publication details

The article was received on 09 Jul 2019, accepted on 19 Jul 2019 and first published on 26 Jul 2019


Article type: Edge Article
DOI: 10.1039/C9SC03378E
Chem. Sci., 2019, Advance Article
  • Open access: Creative Commons BY-NC license
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    Metal-free perovskites for non linear optical materials

    T. W. Kasel, Z. Deng, A. M. Mroz, C. H. Hendon, K. T. Butler and P. Canepa, Chem. Sci., 2019, Advance Article , DOI: 10.1039/C9SC03378E

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