Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells
Abstract
:1. Introduction
2. Results and Discussion
2.1. Frontier Molecular Orbitals
2.2. Absorption Spectra
2.3. Reorganization Energy
3. Materials and Methods
Computational Methods
4. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
Abbreviations
PDI | Perylene diimide |
OSCs | Organic solar cells |
PCEs | Power conversion efficiencies |
FMOs | Frontier molecular orbital energies |
HOMO | Highest occupied molecular orbital |
LUMO | Lowest unoccupied molecular orbital |
DFT | Density function theory |
References
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Molecules | R-Groups | Molecules | R-Groups |
---|---|---|---|
PDI-BI-1 | R1 = –CN | PDI-BI-14 | R3 = –CN R6 = –CN |
PDI-BI-2 | R2 = –CN | PDI-BI-15 | R3 = –CN R6 = –NO2 |
PDI-BI-3 | R3 = –CN | PDI-BI-16 | R4 = –CN R5 = –NO2 |
PDI-BI-4 | R4 = –CN | PDI-BI-17 | R4 = –NO2 R5 = –NO2 |
PDI-BI-5 | R5 = –CN | PDI-BI-18 | R3 = –NO2 R6 = –NO2 |
PDI-BI-6 | R6 = –CN | PDI-BI-19 | R1 = –CH3 |
PDI-BI-7 | R7 = –CN | PDI-BI-20 | R2 = –CH3 |
PDI-BI-8 | R8 = –CN | PDI-BI-21 | R3 = –CH3 |
PDI-BI-9 | R1 = –NO2 | PDI-BI-22 | R4 = –CH3 |
PDI-BI-10 | R2 = –NO2 | PDI-BI-23 | R5 = –CH3 |
PDI-BI-11 | R3 = –NO2 | PDI-BI-24 | R6 = –CH3 |
PDI-BI-12 | R4 = –NO2 | PDI-BI-25 | R7 = –CH3 |
PDI-BI-13 | R4 = –CN R5 = –CN | PDI-BI-26 | R8 = –CH3 |
EHOMO | ELOMO | Eg | λabs-max | λabs-min | R | |
---|---|---|---|---|---|---|
PDI-BI | −6.88 | −2.44 | 4.44 | 570.40 | 269.50 | 300.90 |
PDI-BI-1 | −7.14 | −2.74 | 4.40 | 581.24 | 282.68 | 298.56 |
PDI-BI-2 | −7.14 | −2.75 | 4.39 | 580.46 | 281.54 | 298.92 |
PDI-BI-3 | −7.16 | −2.75 | 4.41 | 572.27 | 281.43 | 290.84 |
PDI-BI-4 | −7.15 | −2.72 | 4.43 | 569.68 | 278.77 | 290.91 |
PDI-BI-5 | −7.13 | −2.74 | 4.39 | 588.55 | 278.64 | 309.91 |
PDI-BI-6 | −7.12 | −2.76 | 4.36 | 595.24 | 280.40 | 314.84 |
PDI-BI-7 | −7.14 | −2.76 | 4.38 | 590.79 | 281.67 | 309.12 |
PDI-BI-8 | −7.14 | −2.75 | 4.39 | 592.00 | 280.06 | 311.94 |
PDI-BI-9 | −7.17 | −2.74 | 4.43 | 574.08 | 297.82 | 276.26 |
PDI-BI-10 | −7.12 | −2.71 | 4.41 | 584.98 | 300.92 | 284.06 |
PDI-BI-11 | −7.19 | −2.70 | 4.49 | 557.27 | 298.59 | 258.68 |
PDI-BI-12 | −7.18 | −2.72 | 4.46 | 564.87 | 298.98 | 265.89 |
PDI-BI-13 | −7.40 | −3.00 | 4.40 | 584.00 | 289.49 | 294.51 |
PDI-BI-14 | −7.39 | −3.05 | 4.34 | 596.19 | 291.72 | 304.47 |
PDI-BI-15 | −7.40 | −3.00 | 4.40 | 585.19 | 305.80 | 279.39 |
PDI-BI-16 | −7.43 | −3.01 | 4.42 | 581.03 | 307.99 | 273.04 |
PDI-BI-17 | −7.45 | −3.02 | 4.43 | 582.91 | 311.98 | 270.93 |
PDI-BI-18 | −7.43 | −2.95 | 4.48 | 567.95 | 343.18 | 224.77 |
PDI-BI-19 | −6.86 | −2.39 | 4.47 | 564.68 | 270.26 | 294.42 |
PDI-BI-20 | −6.83 | −2.37 | 4.46 | 559.84 | 271.85 | 287.99 |
PDI-BI-21 | −6.84 | −2.37 | 4.47 | 557.89 | 271.51 | 286.38 |
PDI-BI-22 | −6.85 | −2.39 | 4.46 | 564.76 | 269.00 | 295.76 |
PDI-BI-23 | −6.85 | −2.39 | 4.46 | 567.34 | 270.18 | 297.16 |
PDI-BI-24 | −6.82 | −2.37 | 4.45 | 564.37 | 272.33 | 292.04 |
PDI-BI-25 | −6.82 | −2.37 | 4.45 | 562.73 | 272.19 | 290.54 |
PDI-BI-26 | −6.84 | −2.39 | 4.45 | 571.83 | 270.17 | 301.66 |
λe | λh | |
---|---|---|
PDI-BI | 0.298 | 0.210 |
PDI-BI-1 | 0.278 | 0.222 |
PDI-BI-2 | 0.277 | 0.215 |
PDI-BI-3 | 0.278 | 0.221 |
PDI-BI-4 | 0.272 | 0.222 |
PDI-BI-5 | 0.282 | 0.226 |
PDI-BI-6 | 0.285 | 0.224 |
PDI-BI-7 | 0.286 | 0.230 |
PDI-BI-8 | 0.278 | 0.232 |
PDI-BI-9 | 0.296 | 0.225 |
PDI-BI-10 | 0.360 | 0.236 |
PDI-BI-11 | 0.290 | 0.222 |
PDI-BI-12 | 0.320 | 0.234 |
PDI-BI-13 | 0.265 | 0.240 |
PDI-BI-14 | 0.266 | 0.240 |
PDI-BI-15 | 0.343 | 0.249 |
PDI-BI-16 | 0.279 | 0.245 |
PDI-BI-17 | 0.312 | 0.264 |
PDI-BI-18 | 0.476 | 0.250 |
PDI-BI-19 | 0.297 | 0.201 |
PDI-BI-20 | 0.296 | 0.201 |
PDI-BI-21 | 0.296 | 0.195 |
PDI-BI-22 | 0.298 | 0.200 |
PDI-BI-23 | 0.299 | 0.205 |
PDI-BI-24 | 0.298 | 0.206 |
PDI-BI-25 | 0.298 | 0.200 |
PDI-BI-26 | 0.300 | 0.213 |
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Lv, X.; Li, Z.; Li, S.; Luan, G.; Liang, D.; Tang, S.; Jin, R. Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells. Int. J. Mol. Sci. 2016, 17, 721. https://doi.org/10.3390/ijms17050721
Lv X, Li Z, Li S, Luan G, Liang D, Tang S, Jin R. Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells. International Journal of Molecular Sciences. 2016; 17(5):721. https://doi.org/10.3390/ijms17050721
Chicago/Turabian StyleLv, Xiaoli, Zhuoxin Li, Songyang Li, Guoyou Luan, Dadong Liang, Shanshan Tang, and Ruifa Jin. 2016. "Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells" International Journal of Molecular Sciences 17, no. 5: 721. https://doi.org/10.3390/ijms17050721