The solvent effect on the electronic structure and charge transport properties of conjugated polymers
Bibliographic record
Abstract
The solvent effect on optical and electronic properties of conjugated polymers has recently been paid much attention. Conjugated polymers have many potential industrial applications, for example, they are used in optoelectronic devices such as organic light emitting diodes, field effect transistors, solar cells, and many others. In some cases it was shown that the usage of an appropriate solvent can lead to higher efficiency in organic solar cells. In this work, we investigate the solvent effect on the electronic structure properties of some conjugated polymers, basically, fluorene and carbazole oligomers, and some benzodithiophene based co-monomers. Also solvent effect on some transport properties of benzodithiophene based co-monomers are investigated. The energy levels, band gaps, and dipole moments are obtained with density functional theory (DFT). The B3LYP, hybrid exchange-correlation functional, and the polarized split-valance basis set, 6-31G*, are used to determine optimized ground state structures of the above mentioned molecular systems. The time-dependant DFT is employed to calculate their excited state properties. For solvent effect we make use of the polarizable continuum model. Two solvents, chloroform and methanol are employed for fluorene and carbazole oligomers. Four solvents, chlorobenzene and o-dichlorobenzene, in addition to chloroform and methanol, are used for benzodithiophene based compounds. The results show that the presence of a solvent lowers the HOMO and LUMO energy levels, and increases or decreases the HOMO-LUMO energy gap depending on the chemical system, and decreases the lowest excitation energy. The magnitude of ground state electronic dipole moment of the systems is increased in solutions. The solvent effect on the reorganization energy depends on the system studied. The calculated values for the various quantities are compared with the experimental ones whenever possible.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".