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Cyclopropenium \((C_3H_3)^+\) as an Aromatic Alternative A-Site Cation for Hybrid Halide Perovskite Architectures

Kasel, Thomas W., Murray, Alexander T., Hendon, Christopher H. (2018) Cyclopropenium \((C_3H_3)^+\) as an Aromatic Alternative A-Site Cation for Hybrid Halide Perovskite Architectures. Journal of Physical Chemistry C, 122 (4). pp. 2041-2045. ISSN 1932-7447. (doi:10.1021/acs.jpcc.7b11867)

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https://dx.doi.org/10.1021/acs.jpcc.7b11867

Abstract

Hybrid halide perovskites are an emerging class of photovoltaic materials, boasting high solar efficiencies from relatively simple preparations. However, the chemical diversity of the A-site organic cation is limited, generally due to steric constraints of the (PbI3)− cage. Herein we describe the use of a non-benzenoid Hückel aromatic, \((C_3H_3)^+\), as a viable alternative to the readily employed methylammonium, formamidinium, and guanidinium A-site cations. \((C_3H_3)^+\) may lead to greater moisture stability due to the lack of an acidic proton relative to the current \((H-NR_3)+\)-based systems while still boasting a narrow electronic band gap \((E_g=1.5eV)\) and mobile holes and electrons \((m_h*=-1.27\) and \(m_e*=0.77\), respectively).

Item Type: Article
DOI/Identification number: 10.1021/acs.jpcc.7b11867
Uncontrolled keywords: hybrid halide perovskite, lead iodide, cyclopropenium, density functional theory
Subjects: Q Science > QD Chemistry
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Alex Murray
Date Deposited: 22 Jun 2018 09:44 UTC
Last Modified: 13 Jan 2020 12:09 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/67394 (The current URI for this page, for reference purposes)
Murray, Alexander T.: https://orcid.org/0000-0002-7914-8205
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