Venue: LG26, Bentham House,

TYC Soiree: Many-Body Theory Calculations on Materials – Marina Filip & Linn Leppert Click To Tweet

Marina Filip – University of Oxford

Linn Leppert – University of Twente
A first-principles perovskites potpourri: Electronic and excited-state structure of double, layered, extended and non-perovskites
Perovskite solar cells in which methylammonium lead iodide is used as a solar absorber material, have reached maturity in the last years owing to a concerted effort to optimize material synthesis, stability, and device performance. However, the halide perovskite family features thousands of other stable members with highly tunable optoelectronic properties. In this presentation, I will provide an overview of our current understanding of the electronic and excited-state structure of several classes of perovskites – double, layered, extended – as well as some perovskite-like structures (thrown in for good measure). We use Green’s function-based many-body perturbation theory in the GW and Bethe-Salpeter Equation approach to calculate accurate bandstructures [1, 2], optical absorption spectra and excitonic properties from first principles. Our calculations allow us to map the complex landscape of electronic properties and excitons, understand the impact of chemical heterogeneity [3 – 6], dimensionality [5 -7] and temperature effects [8], and provide chemically intuitive rules for when to trust canonical models for excitons in these materials.

[1] L. Leppert, T. Rangel, J. Neaton, Phys. Rev. Materials 2019, 3, 103803.
[2] T. Lebeda, T. Aschebrock, J.Sun, L. Leppert, S. Kümmel, Phys. Rev. Materials 2023, 7, 093803.
[3] A. Slavney, B. Connor, L. Leppert, H. Karunadasa, Chem. Sci. 2019, 10, 11041.
[4] R.-I. Biega, M. Filip, L. Leppert, J. B. Neaton, J. Phys. Chem. Lett. 2021, 12, 2057.
[5] R.-I. Biega, Y. Chen, M. R. Filip, L. Leppert, Nano Lett. 2023, 23, 8155.
[6] H. J. Jöbsis, K. Fykouras, J. Reinders, J. van Katwijk, J. Dorresteijn, T. Arens, I. Vollmer, L. Muscarella, L. Leppert, E. M. Hutter, Advanced Functional Materials 2023, 2306106.
[7] B. A. Connor, L. Leppert, M. D. Smith, J. B. Neaton, H. I. Karunadasa, J. Am. Chem. Soc. 2018, 140, 5235.
[8] S. Krach, N. Forera-Correa, R.-I. Biega, S. E. Reyes-Lillo, L. Leppert, J. Phys. Condens. Matter 2023, 35, 174001.
[9] B. A. Connor, A. C. Su, A. H. Slavney, L. Leppert, H. Karunadasa, Chem. Sci. 2023, accepted manuscript.
[10] R.-I. Biega, M. Bokdam, K. Herrmann, J. Mohanraj, D. Skyrbek, M. Thelakkat, M. Retsch, L. Leppert, J. Phys. Chem. C 2023, 127, 9183.

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