Turning on Organic Radical Emitters

04 October 2024, Version 3
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Radical emitters have attracted considerable interest because of their potential to surpass the limitations of singlet emitters due to spin statistics, thereby revolutionizing organic LEDs. Utilizing the well-known Pariser-Parr-Pople (PPP) model for correlated electrons in π-conjugated systems, we perform extended CISDT (XCISDT) calculations to explore the photophysics of various phenalenyl radicals differently decorated with nitrogen atoms. By introducing the PPP particle-hole difference operator and connecting it to DFT calculations, we offer a new tool for predicting highly emissive organic radicals using ground state quantum chemistry methods.

Keywords

organic radicals
doublet emission
particle-hole symmetry
Pariser-Parr-Pople model
configuration interactions

Supplementary materials

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Supporting Information
Description
Electronic Supplementary Information (SI) available: Sec. S1 contains the PPP model in the Hartree-Fock approximation; Sec. S2 collects additional results obtained for different model parameters values as well as different molecular geometries (i.e., angles and bond lengths); Sec. S3 provides further details on alternant hydrocarbons and particle-hole symmetry; Sec. S4 deals with the effect of high order excitations on the ground state energy; Sec. S5 contains CASSCF and CASPT2 results for PLY, PLY-3N, and PLY-6N; Sec. S6 deals with the inductive effects in the PLY radical; Sec. S7 collects the difference operator derivation; Sec. S8 collects color maps obtained decorating sites 1, 3, 5, 7, 9, and 11 with electron- acceptor atoms; Sec. S9 collects results obtained for some additional nitrogen-decorated phenalenyl radicals.
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