Jump to main content
Jump to site search

Issue 17, 2019
Previous Article Next Article

Two-dimensional eclipsed arrangement hybrid perovskites for tunable energy level alignments and photovoltaics

Author affiliations

Abstract

Excellent long-term durability and moisture tolerance, low cost synthesis routes, and the possibility of flexible tuning of electronic properties have meant that the two-dimensional (2D) hybrid halide perovskites have recently attracted much attention, and have been successfully used as light absorbers in efficient photovoltaic devices. 2D hybrid halides perovskites which feature long chain alkylammonium cations, however, are generally suggested for light emitting diode (LED) applications, due to their strong photoluminescence (PL), but none have been applied thus far for photovoltaic (PV) applications. Additionally, it has been shown that luminescence quenching occurs in the Pb-based analogues, (AEQT)PbX4 (X = Cl, Br, I), however, energy transfer and charge separation between organic and inorganic components of the structures are still not fully understood. Herein, we investigate the geometrical, electronic and optical properties of the semiconducting 2D perovskites (AEQT)BX4 (B = Pb, Sn; X = Cl, Br, I), using relativistic hybrid density functional theory calculations. We demonstrate that unlike the traditional 2D perovskites, the choice of the organic ammonium cation has a considerable effect on the carrier transport properties. Our calculations reveal that optical transitions between the organic and inorganic components is disallowed. The electronic structures of the series are flexibly tailored by different halides and metal cations, with band gaps ranging from 2.06 to 2.68 eV. Energy level alignments greatly hinder the electron–hole recombination in (AEQT)PbCl4, (AEQT)PbBr4, (AEQT)PbI4 and (AEQT)SnBr4, and thereby should enhance their PL efficiencies. With a moderate fundamental band gap (2.06 eV) and strong direct valence band to conduction band transition, (AEQT)SnI4 is the only composition that shows intense and broad optical absorption, and as expected displays a high spectroscopic limited maximum efficiency (SLME) of 20.8%. Our results indicate the (AEQT)SnI4 is a stable and efficient light-absorbing material for application as a top absorber of the tandem solar cell.

Graphical abstract: Two-dimensional eclipsed arrangement hybrid perovskites for tunable energy level alignments and photovoltaics

Back to tab navigation

Supplementary files

Publication details

The article was received on 10 Mar 2019, accepted on 01 Apr 2019 and first published on 03 Apr 2019


Article type: Paper
DOI: 10.1039/C9TC01325C
J. Mater. Chem. C, 2019,7, 5139-5147
  • Open access: Creative Commons BY license
  •   Request permissions

    Two-dimensional eclipsed arrangement hybrid perovskites for tunable energy level alignments and photovoltaics

    Z. Wang, A. M. Ganose, C. Niu and D. O. Scanlon, J. Mater. Chem. C, 2019, 7, 5139
    DOI: 10.1039/C9TC01325C

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements