Year: 2025
Type: article
Abstract: Inverted singlet–triplet (INVEST) emitters offer a promising path toward efficient, metal-free organic light-emitting diodes (OLEDs) by enabling exothermic reverse intersystem crossing. However, rational design of such materials remains elusive due to the complex interplay of structural and electronic factors. Here, we present a robust computational framework that screens 212 derivatives of phenalene, uthrene, and zethrene cores using a multi-tiered quantum chemical workflow (TD-DFT, SA-CASSCF, and SC-NEVPT2). We identify 15 novel INVEST molecules with negative singlet–triplet energy gaps and reveal generalisable design principles involving compact π-conjugation, heteroatom doping, and strategic fluorination. Crucially, solvent modeling confirms that INVEST behavior is retained across diverse environments, highlighting solution-processable potential. These findings advance the molecular design of metal-free triplet harvesters and offer a predictive toolkit for next-generation OLED materials.
Authors: Rivera Blair, Lucas, Nematiaram, Tahereh
Institution: University of Strathclyde
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7038765041
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