A High Throughput Virtual Screening Approach for Identifying Thermally Activated Delayed Fluorescence-Based Emitters

TL;DR

This paper presents a high throughput virtual screening workflow using the STONED algorithm to identify promising TADF emitters for OLEDs, exploring structural mutations and filtering methods to discover new candidates.

Contribution

The study introduces a novel HTVS approach combining the STONED algorithm with filtering and DFT calculations to find potential TADF emitters without relying on existing design rules.

Findings

Identified molecules with promising TADF properties across various emission colors.

Random structural mutations did not reliably rediscover known TADF emitters.

Workflow successfully generated new candidate molecules for OLED applications.

Abstract

Thermally activated delayed fluorescence (TADF) offers the promise of highly efficient organic light emitting diodes (OLEDs), without the heavy metals requirement of the previous generation of OLEDs. However, the design of new TADF emitters is complicated by competing requirements, which require opposing design strategies. High throughput virtual screening (HTVS) approaches, however, offer the possibility of identifying new TADF emitters without necessarily relying on existing design rules. In this work the STONED algorithm [A. Nigam et al., Chem. Sci., 2021, 12, 7079] is used to impose random structural mutations starting from a set of twenty parent molecules, composed of both traditional donor-acceptor and multiresonant TADF emitters. Following this, successive filters are applied based on features of the atomic structure through to time-dependent density functional theory calculations. Although the randomised approach proves to be ill-suited to rediscovering existing TADF emitters, the resulting workflow leads to the identification of a number of molecules with promising properties for TADF, across a range of emission colours.