Conception and Theoretical Study of a New Copolymer Based on MEH-PPV and P3HT: Enhancement of the Optoelectronic Properties for Organic Photovoltaic Cells
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Conformation Studies of MEH-PPV and P3HT
3.2. Conformation Studies of Copolymers 4MEH-PPV-6P3HT
3.3. Vibrational Properties
3.4. Electronic Properties
3.5. Optical Properties
3.5.1. Absorption Spectrum
3.5.2. Photoluminescence Spectrum
3.6. MEH-PPV-P3HT: PCBM Active Layer Modeling
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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HOMO (eV) | LUMO (eV) | ||||
---|---|---|---|---|---|
TD-DFT | ZINDO | ||||
1MEH-PPV | 4.99 | 0.39 | 4.6 | 278 | 317 |
2MEH-PPV | 4.59 | 1.10 | 3.49 | 352 | 387 |
3MEH-PPV | 4.39 | 1.38 | 3.01 | 398 | 424 |
4MEH-PPV | 4.29 | 1.52 | 2.77 | 425 | 443 |
HOMO (eV) | LUMO (eV) | ||||
---|---|---|---|---|---|
TD-DFT | ZINDO | ||||
1P3HT | 5.64 | 0.069 | 5.57 | 225 | 299 |
2P3HT | 5.12 | 0.85 | 4.27 | 300 | 395 |
3P3HT | 4.71 | 1.39 | 3.32 | 377 | 500 |
4P3HT | 4.58 | 1.63 | 2.95 | 421 | 557 |
5P3HT | 4.57 | 1.83 | 2.74 | 448 | 595 |
6P3HT | 4.50 | 1.93 | 2.57 | 470 | 625 |
IR Ramif | |
Wavenumber (cm−1) | Vibration Mode |
846 | C=C and C–H wagging in P3HT |
1060 | CH–CH2 twisting in P3HT |
1094 | C–H scissoring in PPV |
1267 | C–H rocking of P3HT and MEH-PPV |
1333 | C–H twisting of vinyl group + scissoring of phenyl group |
1514 | C–H rocking and twisting of phenyl group |
1562 | C=C asymmetric stretching in P3HT |
1645 | Asymmetric stretching of phenyl group |
IR Block | |
Wavenumber (cm−1) | Vibration mode |
1016 | C–H twisting in vinyl group |
1080 | Out-of-plane rocking of phenyl group |
1248 | C–H symmetrical stretching in-plane of PPV |
1273 | C–H rocking in vinyl group |
1377 | Asymmetric stretching of phenyl + C–H rocking in vinyl |
1427 | CH3 symmetric stretching in P3HT |
1458 | Phenyl and C–H symmetric stretching in MEH-PPV |
1551 | C= scissoring in phenyl + C–H rocking in phenyl group |
1559 | C=C symmetric stretching in phenyl and thiophene |
Raman Ramif | |
Wavenumber (cm−1) | Vibration Mode |
1164 | C–H asymmetric stretching in PPV |
1308 | Scissoring in-plane of phenyl in MEH-PPV |
1401 | P3HT deformation |
1479 | Thiophene scissoring |
1570 | Twisting of PPV and thiophene |
1633 | Out-of-plane rocking of PPV |
Raman Block | |
Wavenumber (cm−1) | Vibration mode |
1007 | CH–CH2 asymmetric stretching in P3HT |
1217 | C–H rocking in P3HT and MEH-PPV |
1402 | C=C scissoring in polythiophene PT |
1483 | Symmetric stretching of thiophene |
1493 | C=C asymmetric stretching in thiophene |
1687 | C=C scissoring in vinylene group in MEH-PPV |
Polymer | HOMO (eV) | LUMO (eV) | |
---|---|---|---|
4MEH-PPV | 4.29 | 1.52 | 2.77 |
6P3HT | 4.50 | 1.93 | 2.57 |
4MEH-PPV-6P3HT (Ramif) | 4.54 | 1.82 | 2.72 |
4MEH-PPV-6P3HT (Block) | 4.31 | 1.85 | 2.46 |
Polymer | Transition | E (eV) | Assignment; H = HOMO, L = LUMO | |||
---|---|---|---|---|---|---|
TD-DFT | 4MEH-PPV | 425.7 | 2.91 | 3.2642 | H0->L+0(+85%) H1->L+1(+9%) | |
6P3HT | 470.7 | 2.63 | 2.2636 | H0->L+0(+88%) H1->L+1(7%) | ||
Ramif | 445.9 | 2.78 | 2.3700 | H0->L+0(+86%) H1->L+2(7%) | ||
Block | 469.5 | 2.64 | 4.4501 | H0->L+0(+44%)H1-> L+0(+29%) H1->L+1(11%) | ||
ZINDO | 4MEH-PPV | 443.1 | 2.80 | 2.6780 | H0->L+0(+75%) H1-> L+1(+14%) | |
6P3HT | 625.6 | 1.98 | 1.7946 | H0->L+0(+81%) H1-> L+1(11%) | ||
Ramif | 585.9 | 2.12 | 1.7458 | H0->L+0(+77%) H1-> L+1(10%) | ||
Block | 610 | 2.03 | 2.0843 | H0->L+0(+75%) H2-> L+2(+5%) |
Polymer | ||
---|---|---|
MEH-PPV | 469.5 | 497.6 |
P3HT | 518.5 | 721.3 |
MEH-PPV-P3HT (Block) | 523.4 | 721.8 |
MEH-PPV-P3HT (Ramif) | 520.7 | 721.1 |
Polymer | Transition | E (eV) | Assignment; H = HOMO, L = LUMO | ||||
---|---|---|---|---|---|---|---|
TD-DFT | MEH-PPV | 469.5 | 2.64 | 3.12 | 1.39 | H0->L+0(+91%) H-1-> L+1(+5%) | |
P3HT | 518.6 | 2.39 | 2.16 | 2.23 | H0->L+0(+93%) | ||
Ramif | 520.7 | 2.38 | 2.2819 | 2.12 | H0->L+0(+92%) | ||
Block | 523.4 | 2.37 | 2.7115 | 1.79 | H0->L+0(+90%) | ||
ZINDO | MEH-PPV | 497.6 | 2.49 | 2.37 | 1.95 | H0->L+0(+84%) H-1-> L+1(+7%) | |
P3HT | 721.3 | 1.72 | 1.61 | 4.16 | H0->L+0(+87%) H-1-> L+1(6%) | ||
Ramif | 721.1 | 1.72 | 1.6460 | 4.08 | H0->L+0(+86%) H-1-> L+1(+5%) | ||
Block | 721.8 | 1.72 | 1.7651 | 3.80 | H0->L+0(+86%) |
Composite | HOMO (eV) | LUMO (eV) | |
---|---|---|---|
MEH-PPV-P3HT (Block): PCBM | 4.43 | 3.06 | 1.37 |
MEH-PPV-P3HT (Ramif): PCBM | 4.42 | 3.01 | 1.41 |
MEH-PPV-P3HT (Block) | 4.31 | 1.85 | 2.46 |
MEH-PPV-P3HT (Ramif) | 4.54 | 1.82 | 2.72 |
PCBM | 5.8 | 3.09 | 2.71 |
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Ltayef, M.; Almoneef, M.M.; Taouali, W.; Mbarek, M.; Alimi, K. Conception and Theoretical Study of a New Copolymer Based on MEH-PPV and P3HT: Enhancement of the Optoelectronic Properties for Organic Photovoltaic Cells. Polymers 2022, 14, 513. https://doi.org/10.3390/polym14030513
Ltayef M, Almoneef MM, Taouali W, Mbarek M, Alimi K. Conception and Theoretical Study of a New Copolymer Based on MEH-PPV and P3HT: Enhancement of the Optoelectronic Properties for Organic Photovoltaic Cells. Polymers. 2022; 14(3):513. https://doi.org/10.3390/polym14030513
Chicago/Turabian StyleLtayef, Mariem, Maha M. Almoneef, Walid Taouali, Mohamed Mbarek, and Kamel Alimi. 2022. "Conception and Theoretical Study of a New Copolymer Based on MEH-PPV and P3HT: Enhancement of the Optoelectronic Properties for Organic Photovoltaic Cells" Polymers 14, no. 3: 513. https://doi.org/10.3390/polym14030513