Choosing a DFT Protocol That Ranks Deep-Blue TADF Emitters and Pairs Them with Hosts
5 affiliations
- 1Department of Physics
- 2National Institute of Technology Karnataka
- 3School of Engineering
- 4Anurag University
- 5CSIR–Indian Institute of Chemical Technology
Abstract
Computational screening of deep-blue thermally activated delayed fluorescence (TADF) materials decides which emitters are made and which host each is paired with, yet the descriptors behind these decisions are rarely tested against measurement. We test them on 50 molecules (39 published emitters, eight references and three phosphine-oxide hosts) against measured data for 27 emitters. The range-separated ωB97X-D3 functional overestimates every singlettriplet gap (∆EST) and fails to rank the emitters because its error differs between molecular families; a family offset restores the ranking, and the global hybrids PBE0 and B3LYP rank the gaps directly (Spearman ρ = 0.59 and 0.58). Rate constants built on computed gaps are unreliable, but become accurate once the measured gap is used. For host–emitter pairing, the triplet energies of host and emitter must be computed on one footing: a calibrated host combined with as-computed emitters misclassifies almost every confined pair. A tiered, costed protocol turns these findings into selection rules for screening campaigns.
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BibTeX
@misc{dash2026choosing,
title = {{Choosing a DFT Protocol That Ranks Deep-Blue TADF Emitters and Pairs Them with Hosts}},
author = {Manmohan Dash and M. N. Satyanarayan and Mallesham Godumala and Jayathirtha Rao Vaidya},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15011190/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011190/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Choosing a DFT Protocol That Ranks Deep-Blue TADF Emitters and Pairs Them with Hosts
AU - Manmohan Dash
AU - M. N. Satyanarayan
AU - Mallesham Godumala
AU - Jayathirtha Rao Vaidya
PY - 2026
DA - 2026/10/28
PB - ChemRxiv
DO - 10.26434/chemrxiv.15011190/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011190/v1
AB - Computational screening of deep-blue thermally activated delayed fluorescence (TADF) materials decides which emitters are made and which host each is paired with, yet the descriptors behind these decisions are rarely tested against measurement. We test them on 50 molecules (39 published emitters, eight references and three phosphine-oxide hosts) against measured data for 27 emitters. The range-separated ωB97X-D3 functional overestimates every singlettriplet gap (∆EST) and fails to rank the emitters because its error differs between molecular families; a family offset restores the ranking, and the global hybrids PBE0 and B3LYP rank the gaps directly (Spearman ρ = 0.59 and 0.58). Rate constants built on computed gaps are unreliable, but become accurate once the measured gap is used. For host–emitter pairing, the triplet energies of host and emitter must be computed on one footing: a calibrated host combined with as-computed emitters misclassifies almost every confined pair. A tiered, costed protocol turns these findings into selection rules for screening campaigns.
ER -