Proceedings of nanoGe Spring Meeting 2022 (NSM22)
DOI: https://doi.org/10.29363/nanoge.nsm.2022.272
Publication date: 7th February 2022
Quasi-two-dimensional (Q2D) organic-inorganic halide perovskites are an exciting family of heterogeneous layered semiconductors, which combine chemical and structural versatility of 3D organic-inorganic metal-halide perovskites with the ability to design light-matter interactions driven by structural and dielectric confinement [1]. They are a broad and versatile playground not only for materials discovery, but also for exploring fundamental excited state physics and development of novel optoelectronic applications. In particular, the structural and chemical diversity of this family of materials offers a unique opportunity to understand the role of chemistry and structure on photoexcited states of complex semiconductors in a systematic way; first principles computational modeling takes a key role in this context.
In this talk, I will present our recent work understanding optical excitations complex Q2D organic-inorganic halide perovskites using state-of-the-art first principles computational modeling techniques, such as the GW method [2] and the Bethe-Salpeter equation [3]. I will present our first principles calculations of optical excitations in single-layered Q2D halide perovskites, revealing the role of the organic cations in enhancing the dielectric screening of these complex systems, and show our recent work on understanding the optoelectronic properties of self-assembled perovskite-non-perovskite self-assembled interfaces [4].
References:
[1] Smith, Crace, Jaffee & Karunadasa, Annu. Rev. Mater. Res., 48, 111-136 (2018).
[2] Hybertsen & Louie, Phys. Rev. B 34, 5390 (1986).
[3] Rohlfing & Louie, Phys. Rev. Lett. 81, 2312 (1998).
[4] Aubrey, Valdes, Filip, Connor, Lindquist, Neaton & Karunadasa, Nature, 597, 355-359 (2021).
We acknowledge funding from UK-EPSRC and Oxford University Press John Fell Fund, and computational resources NERSC at Berkeley Lab (via the Molecular Foundry User Program), TACC at UT Austin (via an NSF-XSEDE award), Summit at Oak Ridge National Lab (via a DOE INCITE award), Marconi100 at CINECA Italy (via a PRACE award).
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