Theoretical Investigation of the Effects of Aldehyde Substitution with Pyran Groups in D-π-A Dye on Performance of DSSCs
Abstract
:1. Introduction
2. Chemical Design
3. Results
4. Computational Methods
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Compound | EHOMO (eV) | ELUMO (eV) | (eV) | IP (eV) | EA (eV) |
---|---|---|---|---|---|
BC | −5.31 | −1.94 | 3.37 | 5.31 | 1.94 |
BC-Pyran1 | −5.25 | −2.14 | 3.11 | 5.25 | 2.14 |
BC-Pyran2 | −5.05 | −2.44 | 2.61 | 5.05 | 2.44 |
BC-Pyran3 | −5.28 | −2.52 | 2.76 | 5.28 | 2.52 |
BC + cyanoacrylic group | −5.34 | −2.61 | 2.73 | 5.34 | 2.61 |
Compound | (eV) | Wavelength (nm) | Oscillator Strength (ƒ) | Transition | Major Contribution |
---|---|---|---|---|---|
BC | 2.85 | 435.49 | 0.81 | HOMO→LUMO | 99% |
BC-Pyran1 | 2.63 | 472.82 | 0.85 | HOMO→LUMO | 99% |
BC-Pyran2 | 2.32 | 536.66 | 0.89 | HOMO→LUMO | 99% |
BC-Pyran3 | 2.33 | 532.696 | 0.87 | HOMO→LUMO | 99% |
Compound | (eV) | (eV) | (eV) | (eV) | (eV) | LHE | (eV) | τ (ns) |
---|---|---|---|---|---|---|---|---|
BC | 2.85 | 5.31 | 2.46 | −1.54 | 0.51 | 0.85 | 2.06 | 0.23 |
BC-Pyran1 | 2.63 | 5.25 | 2.63 | −1.38 | 0.45 | 0.86 | 1.86 | 0.25 |
BC-Pyran2 | 2.32 | 5.05 | 2.74 | −1.27 | 0.25 | 0.87 | 1.56 | 0.31 |
BC-Pyran3 | 2.33 | 5.28 | 2.95 | −1.05 | 0.48 | 0.87 | 1.48 | 0.32 |
Best candidate | BC-Pyran2 | - | - | BC | BC | BC-Pyran2 and BC-Pyran3 | BC | BC-Pyran2 |
Total Energy (Kcal/mol) | Adsorption Energy (Kcal/mol) | Rigid Adsorption Energy (Kcal/mol) | Deformation Energy (Kcal/mol) | Dye: | DCM: | |
---|---|---|---|---|---|---|
BC | −2063.38 | −4173.05 | −2135.33 | −2037.72 | −2100.65 | −8.63 |
BC-Pyran1 | −2068.47 | −4363.10 | −2138.70 | −2224. 40 | −2289.77 | −10.18 |
BC-Pyran2 | −2063.26 | −6399.78 | −2132.81 | −4266.97 | −4325.64 | −8.92 |
BC-Pyran3 | −2076.47 | −6365.01 | −2161.74 | −4203.27 | −4258.79 | −9.92 |
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Alghamdi, S.K.; Aljameel, A.I.; Hussein, R.K.; Al-heuseen, K.; Aljaafreh, M.J.; Ezzat, D. Theoretical Investigation of the Effects of Aldehyde Substitution with Pyran Groups in D-π-A Dye on Performance of DSSCs. Molecules 2024, 29, 4175. https://doi.org/10.3390/molecules29174175
Alghamdi SK, Aljameel AI, Hussein RK, Al-heuseen K, Aljaafreh MJ, Ezzat D. Theoretical Investigation of the Effects of Aldehyde Substitution with Pyran Groups in D-π-A Dye on Performance of DSSCs. Molecules. 2024; 29(17):4175. https://doi.org/10.3390/molecules29174175
Chicago/Turabian StyleAlghamdi, Suzan K., Abdulaziz I. Aljameel, Rageh K. Hussein, Khalled Al-heuseen, Mamduh J. Aljaafreh, and Dina Ezzat. 2024. "Theoretical Investigation of the Effects of Aldehyde Substitution with Pyran Groups in D-π-A Dye on Performance of DSSCs" Molecules 29, no. 17: 4175. https://doi.org/10.3390/molecules29174175