Design of photo-absorption properties of hybrid organic-inorganic halide perovskite photovoltaic devices by cation manipulation

ORAL

Abstract

Photovoltaic devices based on hybrid organic-inorganic halide perovskite materials have lately sailed up as one of the most promising technologies for cost effective harvest of solar energy. In just a few years the efficiency has surpassed that of both conventional dye-sensitized- and organic solar cells. In this study we investigate the influence of the size of the cationic $\pi $-system on the electronic and structural properties of the perovskite photo-absorbing material. Using theoretical simulations we investigate key quantities for photovoltaic efficiency, such as band-gap, electron- and hole mass. We show that by changing the cation the band-gap and effective masses can be controlled. Structural changes are addressed, where we can see an enhanced influence of dispersion interaction as the cation polarizability increases. The effects of spin-orbit coupling is considered for both structural and electronic properties.

*Support from VR, the Ingegerd Bergh foundation, SNIC and XSEDE is gratefully acknowledged

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Authors

  • Oscar Granas

    • Harvard University School of Engineering and Applied Sciences
    • SEAS, Harvard University and Dept. of Physics and Astronomy, Uppsala University

  • Dmitry Vinichenko

    • Dept. of Chemistry and Chemical Biology, Harvard University

  • Efthimios Kaxiras

    • Department of Physics and School of Engineering and Applied Sciences, Harvard University
    • Harvard University
    • Harvard University Department of Physics and School of Engineering and Applied Sciences
    • Dept. of Physics, Harvard University
    • Department of Physics, Harvard University
    • Physics Department, Harvard University