Singlet and triplet transitions in UV absorption spectra of pentacene

Khatymova, L. Z.; Kinzyabulatov, R. R.; Khvostenko, O. G.

doi:10.1134/s0018143918010058

Cited by 3 publications

(5 citation statements)

References 13 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Measured values in hexane. 60,64 The reported low-lying singlet excitation energy of 1.80 eV appears to be affected by aggregation as it is close to the excitation energy of 1.83 eV reported for the polycrystalline phase of pentacene. 59 b Single molecule measurement using molecular beam.…”

Section: ■ Conclusionsupporting

confidence: 79%

“… a Measured values in hexane. , The reported low-lying singlet excitation energy of 1.80 eV appears to be affected by aggregation as it is close to the excitation energy of 1.83 eV reported for the polycrystalline phase of pentacene b Single molecule measurement using molecular beam. , c Extrapolated gas-phase measured value based on solvation correction. − …”

Section: Resultsmentioning

confidence: 56%

“…59,64,66,67 Table 1 presents both singlet and triplet excitation energies at the B3LYP, RSH-PCM, and SRSH-PCM levels with a scalar dielectric constant of 2.0 corresponding to hexane as the solvent. As seen in the table the measured low-lying singlet excitation energy of 2.3 eV 65 is reproduced well by SRSH-PCM, whereas a lower measured 1.8 eV 64 excitation appears to have resulted from an aggregation effect 59 that is not addressed by our calculations. Interestingly, the lower lying excitation of 1.8 eV appears to be due to an excitonic state affected by aggregation.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…To illustrate this important point, we address here also singlet-state excitation energies for the pentacene system that appears to be a challenging case drawing a wide research effort. ,,, Table presents both singlet and triplet excitation energies at the B3LYP, RSH-PCM, and SRSH-PCM levels with a scalar dielectric constant of 2.0 corresponding to hexane as the solvent. As seen in the table the measured low-lying singlet excitation energy of 2.3 eV is reproduced well by SRSH-PCM, whereas a lower measured 1.8 eV excitation appears to have resulted from an aggregation effect that is not addressed by our calculations. Interestingly, the lower lying excitation of 1.8 eV appears to be due to an excitonic state affected by aggregation.…”

Section: Resultsmentioning

confidence: 99%

See 3 more Smart Citations

Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

Begam

Bhandari

Maiti

et al. 2020

J. Chem. Theory Comput.

View full text Add to dashboard Cite

Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-range (LR) limit of electronic interactions is set to the exact exchange have been shown to correct the tendency of traditional density functional theory (DFT) to underestimate the frontier orbital gap. Consequently, the use of such functionals in calculating electronic excited states using linear response based time-dependent DFT (TDDFT) has been successful in correcting the tendency for underestimating the energies of charge transfer states by DFT-based calculations. More recently formulations of functionals that attenuate the LR limit to address condensed-phase effects to polarize the electronic density have been reported. In particular screened RSH (SRSH) combined with polarizable continuum model (PCM) was benchmarked successfully in reproducing the fundamental gap and charge transfer state energies of molecular systems in the condensed phase. Here we use SRSH-PCM to address triplet excited states, and show its success in obtaining correspondence of the low-lying triplet states to the singlet–triplet gap in a similar way that the fundamental orbital gap corresponds to electron removal and addition energies. Importantly, the accuracy of the SRSH-PCM in calculating triplet excitations stands on the polarization consistent framework in addressing the scalar dielectric constant and without affecting the optimal tuning by triplet energies. The prospect of even further improving the SRSH-PCM accuracy in calculating triplet states can be achieved by optimal tuning on the basis of the spin multiplicity gap.

show abstract

Section: ■ Conclusionsupporting

confidence: 79%

Section: Resultsmentioning

confidence: 56%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Screened Range-Separated Hybrid Functional with Polarizable Continuum Model Overcomes Challenges in Describing Triplet Excitations in the Condensed Phase Using TDDFT

Begam

Bhandari

Maiti

et al. 2020

J. Chem. Theory Comput.

View full text Add to dashboard Cite

show abstract

“…Figure a shows the optical absorption coefficients of the pentacene (red line) and PCBM thin films (blue line). [ 12 ] A characteristic vibronic structure of the absorption spectra of pentacene was observed. The absorption spectra of the PCBM thin films indicated a broad absorption band on the short‐wavelength side.…”

Section: Resultsmentioning

confidence: 99%

Initial Photocarrier Generation Process in Organic Photovoltaics Observed with Light‐Triggered Time‐Domain Reflectometry

Mashiko

Takano

Kaino

et al. 2023

Physica Status Solidi (a)

View full text Add to dashboard Cite

Herein, a time‐resolved electrical measurement is developed to observe the transient impedance of organic photovoltaics (OPV) and traced the initial photocarrier generation dynamics with the time region from 10 ns to 190 μs. A light‐triggered time‐domain reflectometry is adopted to observe the initial carrier dynamics in OPV by synchronizing rectangular light pulses from LED with a transient impedance probe pulse. Both the rising and recovery processes of OPV are observed in detail. The time evolution of the photocarrier distribution is calculated based on the diffusion–recombination scheme and is discussed in the initial process of photocarrier generation.

show abstract