These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Optical Properties of Layered Hybrid Organic-Inorganic Halide Perovskites: A Tight-Binding GW-BSE Study.
    Author: Cho Y, Berkelbach TC.
    Journal: J Phys Chem Lett; 2019 Oct 17; 10(20):6189-6196. PubMed ID: 31560556.
    Abstract:
    We present a many-body calculation of the band structure and optical spectrum of the layered hybrid organic-inorganic halide perovskites in the Ruddlesden-Popper phase with the general formula A2'An-1MnX3n+1, where n controls the thickness of the primarily inorganic perovskite layers. We calculate the mean-field band structure with spin-orbit coupling, quasi-particle corrections within the GW approximation, and optical spectra using the Bethe-Salpeter equation. The model is parametrized by first-principles calculations and classical electrostatic screening, enabling an accurate but cost-effective study of large unit cells and corresponding n-dependent properties. A transition of the electronic and optical properties from quasi-two-dimensional behavior to three-dimensional behavior is shown for increasing n, and the nonhydrogenic character of the excitonic Rydberg series is analyzed. For methylammonium lead iodide perovskites with butylammonium spacers, our n-dependent 1s and 2s exciton energy levels are in good agreement with those from recently reported experiments, and the 1s exciton binding energy is calculated to be 302 meV for n = 1, 97 meV for n = 5, and 37 meV for n = ∞ (bulk MAPbI3). A calculation for an exfoliated n = 1 bilayer predicts a very large 1s exciton binding energy of 444 meV.
    [Abstract] [Full Text] [Related] [New Search]