{ "materials": [ { "id": "bnoo", "name": "2PXZBN", "modelName": "BNOO", "modelId": "bnoo", "studyDevice": "A", "evidenceClass": "Published measurements and experimentally inferred rates", "krisc": 43000.0, "eqeMax": 30.7, "eqe1000": 24.0, "eqe10000": 11.6, "lt50Hours": 158, "elPeakNm": 517, "elFwhmNm": 49, "filmPlqy": 0.71, "deltaEstEv": 0.15, "lt50InitialLuminance": 1000, "photophysicalCondition": "1 wt% emitter in DMIC-TRZ host film, inert atmosphere", "modelRelation": "Published 2024 calculations cite the corresponding 2022 experimental emitter; no model is fitted to device data.", "sources": [ "hu2022-table1", "hu2022-si", "hu2022-source-fig3", "shizu2024" ], "filmPlPeakNm": 523, "singletEnergyEv": 2.54, "tripletEnergyEv": 2.39, "filmDelayedYield": 0.28, "promptLifetimeNs": 5.2, "delayedLifetimeMicroseconds": 38.1, "radiativeRateInferred": 82000000.0, "singletNonradiativeRateInferred": 34000000.0, "iscRateInferred": 75000000.0, "kriscEvidence": "Experimentally inferred rate from measured prompt/delayed PL lifetimes and yields; not a direct elementary-state measurement", "fieldSources": { "photophysics": "Hu et al. 2022, main Table 1; rate extraction approximations in SI equations 1–6", "eqe": "Hu et al. 2022, SI Table 10 (representative device values)", "lt50Hours": "Hu et al. 2022, SI Table 8; initial luminance 1000 cd m−2", "emission": "Hu et al. 2022, SI Table 8; EL at 1000 cd m−2" }, "emitterLoadingWtPercent": 1, "host": "DMIC-TRZ", "heteroatoms": [ "O", "O" ], "identityVerification": "Constitutional structures compared between Hu 2022 Figure 1 and Shizu 2024 Figure 1; 2024 Table 1 cites Hu 2022 and reproduces corresponding experimental values." }, { "id": "bnss", "name": "2PTZBN", "modelName": "BNSS", "modelId": "bnss", "studyDevice": "B", "evidenceClass": "Published measurements and experimentally inferred rates", "krisc": 190000.0, "eqeMax": 34.6, "eqe1000": 29.5, "eqe10000": 15.4, "lt50Hours": 5.6, "elPeakNm": 520, "elFwhmNm": 52, "filmPlqy": 0.91, "deltaEstEv": 0.13, "lt50InitialLuminance": 1000, "photophysicalCondition": "1 wt% emitter in DMIC-TRZ host film, inert atmosphere", "modelRelation": "Published 2024 calculations cite the corresponding 2022 experimental emitter; no model is fitted to device data.", "sources": [ "hu2022-table1", "hu2022-si", "hu2022-source-fig3", "shizu2024" ], "filmPlPeakNm": 525, "singletEnergyEv": 2.55, "tripletEnergyEv": 2.42, "filmDelayedYield": 0.68, "promptLifetimeNs": 5.1, "delayedLifetimeMicroseconds": 20.7, "radiativeRateInferred": 45000000.0, "singletNonradiativeRateInferred": 4500000.0, "iscRateInferred": 150000000.0, "kriscEvidence": "Experimentally inferred rate from measured prompt/delayed PL lifetimes and yields; not a direct elementary-state measurement", "fieldSources": { "photophysics": "Hu et al. 2022, main Table 1; rate extraction approximations in SI equations 1–6", "eqe": "Hu et al. 2022, SI Table 10 (representative device values)", "lt50Hours": "Hu et al. 2022, SI Table 8; initial luminance 1000 cd m−2", "emission": "Hu et al. 2022, SI Table 8; EL at 1000 cd m−2" }, "emitterLoadingWtPercent": 1, "host": "DMIC-TRZ", "heteroatoms": [ "S", "S" ], "identityVerification": "Constitutional structures compared between Hu 2022 Figure 1 and Shizu 2024 Figure 1; 2024 Table 1 cites Hu 2022 and reproduces corresponding experimental values." }, { "id": "bnsse", "name": "BNSSe", "modelName": null, "modelId": null, "studyDevice": "C", "evidenceClass": "Published measurements and experimentally inferred rates", "krisc": 600000.0, "eqeMax": 35.7, "eqe1000": 32.0, "eqe10000": 18.9, "lt50Hours": 4.8, "elPeakNm": 515, "elFwhmNm": 50, "filmPlqy": 0.99, "deltaEstEv": 0.12, "lt50InitialLuminance": 1000, "photophysicalCondition": "1 wt% emitter in DMIC-TRZ host film, inert atmosphere", "modelRelation": "Experimental-only comparator; no elementary-rate model is supplied.", "sources": [ "hu2022-table1", "hu2022-si", "hu2022-source-fig3" ], "filmPlPeakNm": 520, "singletEnergyEv": 2.56, "tripletEnergyEv": 2.44, "filmDelayedYield": 0.86, "promptLifetimeNs": 3.0, "delayedLifetimeMicroseconds": 12.7, "radiativeRateInferred": 43000000.0, "singletNonradiativeRateInferred": 430000.0, "iscRateInferred": 290000000.0, "kriscEvidence": "Experimentally inferred rate from measured prompt/delayed PL lifetimes and yields; not a direct elementary-state measurement", "fieldSources": { "photophysics": "Hu et al. 2022, main Table 1; rate extraction approximations in SI equations 1–6", "eqe": "Hu et al. 2022, SI Table 10 (representative device values)", "lt50Hours": "Hu et al. 2022, SI Table 8; initial luminance 1000 cd m−2", "emission": "Hu et al. 2022, SI Table 8; EL at 1000 cd m−2" }, "emitterLoadingWtPercent": 1, "host": "DMIC-TRZ", "heteroatoms": [ "S", "Se" ], "identityVerification": "Hu 2022 Figure 1; no computed analogue used." }, { "id": "bnsese", "name": "BNSeSe", "modelName": "BNSeSe", "modelId": "bnsese", "studyDevice": "D", "evidenceClass": "Published measurements and experimentally inferred rates", "krisc": 2000000.0, "eqeMax": 36.8, "eqe1000": 34.0, "eqe10000": 21.9, "lt50Hours": 4.1, "elPeakNm": 512, "elFwhmNm": 48, "filmPlqy": 1.0, "deltaEstEv": 0.14, "lt50InitialLuminance": 1000, "photophysicalCondition": "1 wt% emitter in DMIC-TRZ host film, inert atmosphere", "modelRelation": "Published 2024 calculations cite the corresponding 2022 experimental emitter; no model is fitted to device data.", "sources": [ "hu2022-table1", "hu2022-si", "hu2022-source-fig3", "shizu2024" ], "filmPlPeakNm": 514, "singletEnergyEv": 2.58, "tripletEnergyEv": 2.44, "filmDelayedYield": 0.95, "promptLifetimeNs": 1.9, "delayedLifetimeMicroseconds": 9.9, "radiativeRateInferred": 26000000.0, "singletNonradiativeRateInferred": 26000.0, "iscRateInferred": 490000000.0, "kriscEvidence": "Experimentally inferred rate from measured prompt/delayed PL lifetimes and yields; not a direct elementary-state measurement", "fieldSources": { "photophysics": "Hu et al. 2022, main Table 1; rate extraction approximations in SI equations 1–6", "eqe": "Hu et al. 2022, SI Table 10 (representative device values)", "lt50Hours": "Hu et al. 2022, SI Table 8; initial luminance 1000 cd m−2", "emission": "Hu et al. 2022, SI Table 8; EL at 1000 cd m−2" }, "emitterLoadingWtPercent": 1, "host": "DMIC-TRZ", "heteroatoms": [ "Se", "Se" ], "identityVerification": "Constitutional structures compared between Hu 2022 Figure 1 and Shizu 2024 Figure 1; 2024 Table 1 cites Hu 2022 and reproduces corresponding experimental values." } ], "sources": [ { "id": "hu2022", "title": "Efficient selenium-integrated TADF OLEDs with reduced roll-off", "url": "https://www.nature.com/articles/s41566-022-01083-y", "doi": "10.1038/s41566-022-01083-y", "year": 2022 }, { "id": "hu2022-si", "title": "Supporting information, Tables 8–10", "url": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs41566-022-01083-y/MediaObjects/41566_2022_1083_MOESM1_ESM.pdf" }, { "id": "hu2022-source-fig3", "title": "Figure 3 numerical source workbook", "url": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs41566-022-01083-y/MediaObjects/41566_2022_1083_MOESM3_ESM.xls" }, { "id": "shizu2024", "title": "Quantitative prediction of rate constants and its application to organic emitters", "url": "https://www.nature.com/articles/s41467-024-49069-4", "doi": "10.1038/s41467-024-49069-4", "year": 2024 }, { "id": "hu2022-table1", "title": "Physical data and inferred kinetic parameters in 1 wt% DMIC-TRZ films", "url": "https://www.nature.com/articles/s41566-022-01083-y/tables/1", "evidence": "Published measured spectra, yields and lifetimes; rates inferred using equations in supporting information." }, { "id": "hu2022-figure3", "title": "Final published Figure 3: A–D device architecture and performance", "url": "https://www.nature.com/articles/s41566-022-01083-y/figures/3" }, { "id": "hu2022-author-copy", "title": "Author-shared final article, device architecture text", "url": "https://www.researchgate.net/publication/364326745_Efficient_selenium-integrated_TADF_OLEDs_with_reduced_roll-off", "evidence": "Final journal article text, not the earlier preprint; final Figure 3 includes HAT-CN." } ], "curveProtocol": { "source": "Hu et al. (2022), Figure 3e source workbook", "sheet": "Fig. 3e", "axisX": "Luminance (cd m−2)", "axisY": "External quantum efficiency (%)", "domain": "Luminance ≥ 1 cd m−2; numeric EQE within 0–100%. All source rows are retained in raw/device-eqe.csv.", "reason": "The published Figure 3e uses an operational luminance axis starting at 1 cd m−2. The raw workbook also contains near-zero rows and apparent division artifacts above 100% EQE, so they are retained in CSV but excluded from this display.", "interpolation": "Lines connect published observations only; no model is fitted to these device curves." }, "assumptions": { "modelClass": "Exact integrated three-excited-state linear kinetics from rounded published computational rates; no new experiment or electronic-structure calculation.", "opticalInitialPopulation": [ 1, 0, 0 ], "electricalInitialPopulation": [ 0.25, 0.75, 0 ], "electricalCaveat": "The 1:3 singlet/triplet generation ratio is an assumed spin-statistical limit, not a measurement for these devices.", "tripletLoss": "Added first-order triplet loss is a hypothetical sensitivity parameter; it is not a fitted TTA rate, current density, oxygen concentration, or brightness.", "outcoupling": "The default 25% extraction and 100% charge balance are illustrative scenario assumptions. Their product with model internal emission is not measured EQE.", "t2Off": "Removing T2→S1 is a mathematical pathway test, not the prediction of a synthesizable molecule.", "omissions": [ "Bimolecular triplet–triplet and triplet–polaron annihilation", "Charge transport and spatial recombination", "Host/morphology changes", "Optical stack and dipole orientation", "Chemical degradation and operational lifetime" ] }, "title": "Fast spin conversion, useful light, and the lifetime trade-off", "question": "Does faster triplet-to-singlet conversion guarantee a better OLED?", "deviceArchitecture": { "studyDevices": [ "A", "B", "C", "D" ], "emittingLayer": { "host": "DMIC-TRZ", "emitterLoadingWtPercent": 1, "thicknessNm": 50 }, "layers": [ { "name": "ITO", "thicknessNm": null, "role": "Transparent anode" }, { "name": "HAT-CN", "thicknessNm": 5, "role": "Hole injection" }, { "name": "TAPC", "thicknessNm": 30, "role": "Hole transport" }, { "name": "TCTA", "thicknessNm": 15, "role": "Hole transport" }, { "name": "mCBP", "thicknessNm": 10, "role": "Electron/exciton confinement" }, { "name": "DMIC-TRZ + 1 wt% emitter", "thicknessNm": 50, "role": "Emitting layer" }, { "name": "POT2T", "thicknessNm": 20, "role": "Hole/exciton confinement" }, { "name": "ANT-BIZ", "thicknessNm": 30, "role": "Electron transport" }, { "name": "Liq", "thicknessNm": null, "role": "Electron injection" }, { "name": "Al", "thicknessNm": null, "role": "Cathode" } ], "source": "Hu et al. 2022 final Figure 3a and device-architecture paragraph; SI Table 9 independently confirms 1 wt% loading for device D.", "thicknessNote": "Liq and Al thicknesses are not shown in the final figure; omitted rather than taking numbers from an earlier preprint. ITO thickness not specified here.", "fabrication": "Vacuum deposited organic layers; approximately 0.09 cm² emitting area (SI methods).", "roleNote": "Functional layer roles are the conventional interpretation of this stack; their thicknesses and sequence are the source observations." }, "comparisonInterpretation": { "supported": "Within this four-device series, faster inferred RISC accompanies better efficiency at high luminance, while the best-EQE device has a shorter reported operational lifetime.", "notEstablished": "This series is not an isolated causal test of RISC versus lifetime. Heteroatom substitution changes other molecular and device properties.", "notLatestRecord": "These 2022 measurements and 2024 calculations are a research case, not a claim to a current OLED performance record.", "modelMismatch": "Reproducing the computed PLQY in Shizu 2024 is an implementation check. It does not establish agreement with measured film PLQY, especially for BNOO." }, "method": { "modelEquation": "dN/dt = -M N, N = (S1,T1,T2); solve M u = N(0), where u = integral N dt.", "fateEquation": "For every irreversible channel i→S0, probability = k_i u_i. Reversible transfer counts may exceed 1 because an excitation can cycle.", "steadyStateInterpretation": "For constant generation G with the same state fractions, u = N_steady/G only in the linear, low-density limit.", "residenceMeaning": "Triplet residence is the integrated T1+T2 occupancy per initial excitation. It is not tau_DF and is not OLED LT50.", "numerics": "T2 is eliminated exactly using a Schur complement. Positive sums avoid loss of precision from subtracting fast triplet exchange rates.", "rateProvenance": "Shizu & Kaji 2024 Table 1, unparenthesized computed elementary rates; mainly two significant figures. No additional electronic-structure calculation was performed." }, "uncertainty": { "model": "No statistical confidence interval is assigned to published computed elementary rates; two-significant-figure input rounding limits output precision. Slider results are sensitivities, not confidence bounds.", "measurement": "Representative device values are kept separate from ensemble means. SI tables report averages for more than fifteen devices but the downloaded curves do not include replicate-level data or pointwise error bars.", "lifetime": "Reported LT50 values are condition-specific laboratory device measurements, not service-life predictions." }, "originalDownloads": [ { "file": "hu2022-fig3-source.xls", "sha256": "d076c92b3ea8487e23c5f88ba77229e663d859d48fb17dddd13195e8594837aa", "bytes": 51395, "redistributed": false, "note": "Original publisher PDF/workbook retained locally for provenance; public artifact redistributes only numerical facts/transcriptions with source links." }, { "file": "hu2022-supplement.pdf", "sha256": "1f4bd52ccf41af629e7b329a89d6efef8234e3d036bfc7e845fd393523c921f4", "bytes": 4929961, "redistributed": false, "note": "Original publisher PDF/workbook retained locally for provenance; public artifact redistributes only numerical facts/transcriptions with source links." }, { "file": "hu2022-table1.html", "sha256": "c0430d78ebe027d84a7eb0e83118f551d0a9a7ea54cf84e75080be5d5dc82be6", "bytes": 170479, "redistributed": false, "note": "Original publisher PDF/workbook retained locally for provenance; public artifact redistributes only numerical facts/transcriptions with source links." }, { "file": "shizu2024.pdf", "sha256": "14a1ebe10c7b4e0ec9f8865bd3dfa4551483e1dc5c7cb724644d7575a2267e90", "bytes": 1756209, "redistributed": false, "note": "Original publisher PDF/workbook retained locally for provenance; public artifact redistributes only numerical facts/transcriptions with source links." } ], "reuse": { "hu2022": "Publisher rights reserved for the article and presentation. Original article PDF, figure images and Excel workbook are not redistributed here. CSV/JSON contains numerical observations extracted/transcribed and attributed to the primary source.", "shizu2024": "Article is CC BY 4.0; computed numerical table adapted with attribution. Unmodified figure, if included, must retain authors, DOI and license in visible attribution.", "calculation": "Mol2Mat analytical reproduction and sensitivity calculation; not a new experiment." }, "deviceEnsemble": { "evidenceClass": "Published device-ensemble summary, distinct from representative-device values and the single source curve", "sampleSizeStatement": "Averages are reported as based on over fifteen independent devices. Exact n per condition is not supplied.", "sampleSizeExact": null, "sampleSizeLowerBoundExclusive": 15, "spreadLabel": "Reported ± value", "spreadDefinition": null, "spreadDefinitionNote": "The retrieved SI table and adjoining text do not define the ± statistic; do not relabel it as SD, SEM or a confidence interval.", "spreadUnits": "Percentage points of EQE; not a relative percentage of the mean", "source": { "url": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs41566-022-01083-y/MediaObjects/41566_2022_1083_MOESM1_ESM.pdf#page=33", "location": "Supplementary Table 10, printed page 32 (PDF page 33)", "sampleSizeUrl": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs41566-022-01083-y/MediaObjects/41566_2022_1083_MOESM1_ESM.pdf#page=30", "sampleSizeLocation": "Supplementary Table 8 footnote, printed pages 29–30 (PDF pages 30–31)" }, "comparisonNote": "These ensemble means must not silently replace the paper’s representative-device maxima or be used as pointwise error bars on the downloaded Figure 3e curves.", "devices": [ { "materialId": "bnoo", "studyDevice": "A", "name": "2PXZBN", "meanEqeMaxPercent": 29.95, "reportedSpreadEqeMaxPercent": 0.3, "meanEqe1000Percent": 23.43, "reportedSpreadEqe1000Percent": 0.22, "meanEqe10000Percent": 11.56, "reportedSpreadEqe10000Percent": 0.25 }, { "materialId": "bnss", "studyDevice": "B", "name": "2PTZBN", "meanEqeMaxPercent": 33.83, "reportedSpreadEqeMaxPercent": 0.83, "meanEqe1000Percent": 28.17, "reportedSpreadEqe1000Percent": 0.61, "meanEqe10000Percent": 13.88, "reportedSpreadEqe10000Percent": 0.78 }, { "materialId": "bnsse", "studyDevice": "C", "name": "BNSSe", "meanEqeMaxPercent": 35.02, "reportedSpreadEqeMaxPercent": 0.44, "meanEqe1000Percent": 31.06, "reportedSpreadEqe1000Percent": 0.55, "meanEqe10000Percent": 17.65, "reportedSpreadEqe10000Percent": 0.75 }, { "materialId": "bnsese", "studyDevice": "D", "name": "BNSeSe", "meanEqeMaxPercent": 36.4, "reportedSpreadEqeMaxPercent": 0.22, "meanEqe1000Percent": 33.34, "reportedSpreadEqe1000Percent": 0.28, "meanEqe10000Percent": 21.19, "reportedSpreadEqe10000Percent": 0.51 } ] } }