Influence of π-conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites

Leveillee, Joshua; Katan, Claudine; Zhou, Liujiang; Mohite, Aditya D.; Even, Jacky; Tretiak, Sergei; Schleife, André; Neukirch, Amanda J.

doi:10.1103/physrevmaterials.2.105406

Title: Influence of π-conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites

Journal Article · Mon Oct 29 00:00:00 EDT 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.2.105406· OSTI ID:1772411

Leveillee, Joshua ^[1]; Katan, Claudine ^[2];

^[3]; Mohite, Aditya D. ^[4]; Even, Jacky ^[5];

^[3]; Schleife, André ^[6];

^[3]

Univ. of Illinois at Urbana-Champaign, IL (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. Rennes (France). ENSCR, INSA Rennes, CNRS, ISCR-UMR
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Rice Univ., Houston, TX (United States)
Univ. Rennes (France). INSA Rennes, CNRS, Inst. FOTON-UMR
Univ. of Illinois at Urbana-Champaign, IL (United States); Univ. of Illinois at Urbana-Champaign, IL (United States). Frederick Seitz Materials Research Lab.; Univ. of Illinois at Urbana-Champaign, IL (United States). National Center for Supercomputing Applications

Low-cost chemical engineering of two-dimensional layered hybrid halide perovskite structures allows for the design of hybrid semiconductor quantum wells with tailored room-temperature excitonic optical absorption, emission, and charge carrier transport properties. Here density functional theory and the Bethe-Salpeter equation are used to predict the electronic structure and optical response of layered perovskites with two representative single-ring conjugated organic spacers, ammonium-propyl-imidazole (API) and 2-phenethylammonium (PEA). The inorganic perovskite quantum well properties are further tuned by analyzing the effect of halogen (X = I, Br, Cl) substitution. We found that visible light absorption occurs primarily within the perovskite layer and that UV light absorption induces partial electron-hole separation between layers. In addition, a strong exciton binding energy and influence on absorption spectrum is found by solving the Bethe-Salpeter equation. Our results suggest that further engineering is necessary beyond the single-ring limit, by introducing more conjugated rings and/or heavier nuclei into the organic spacer. This is a promising future direction to achieve photoinduced charge separation and more generally hybrid heterostructures with attractive optoelectronic properties.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001; AC52-06NA25396; CBET-1437230; 0001647-1544; OCI-0725070; ACI-1238993; EERE 0001647-1544

OSTI ID:: 1772411

Alternate ID(s):: OSTI ID: 1479608

Report Number(s):: LA-UR-18-22811; TRN: US2208355

Journal Information:: Physical Review Materials, Vol. 2, Issue 10; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 27 works

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Molecular engineering of organic–inorganic hybrid perovskites quantum wells Gao, Yao; Shi, Enzheng; Deng, Shibin Nature Chemistry, Vol. 11, Issue 12 https://doi.org/10.1038/s41557-019-0354-2	journal	November 2019

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