Skip to main content
Kent Academic Repository

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) (KAR id:67394)


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: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Alexander Murray
Date Deposited: 22 Jun 2018 09:44 UTC
Last Modified: 09 Dec 2022 00:13 UTC
Resource URI: (The current URI for this page, for reference purposes)

University of Kent Author Information

Murray, Alexander T..

Creator's ORCID:
CReDIT Contributor Roles:
  • Depositors only (login required):

Total unique views for this document in KAR since July 2020. For more details click on the image.