Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study
Abstract
:1. Introduction
2. Result and Discussion
2.1. Chemistry of Molecules
2.2. Method Selection and Optimized Geometries
2.3. Quantum Mechanical Descriptors
2.4. Absorption Spectrum
2.5. Light Harvesting Efficiency (LHE)
2.6. Dipole Moment
2.7. Density of State
2.8. Electrostatic Potential (ESP)
2.9. Analysis of Charge Mobility
2.10. Chemical Reactivity Parameters
2.11. Device Performance
2.12. Transition Density Matrix (TDM) and Binding Energy (Eb)
2.13. Charge Transfer Analysis
3. Computational Methodology
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Compounds | EHOMO (eV) | ELUMO (eV) | Energy Gap (eV) |
---|---|---|---|
BTIC-R | −5.81 | −3.57 | 2.24 |
BTIC-U1 | −6.15 | −4.01 | 2.14 |
BTIC-U2 | −6.01 | −3.83 | 2.17 |
BTIC-U3 | −5.94 | −3.76 | 2.18 |
BTIC-U4 | −5.84 | −3.65 | 2.19 |
BTIC-U5 | −5.67 | −3.45 | 2.22 |
BTIC-U6 | −6.05 | −3.92 | 2.12 |
BTIC-U7 | −5.76 | −3.55 | 2.21 |
Molecules | Cal. λmax (nm) | Exp. λmax (nm) | Electronic Excitation Energy (eV) | Oscillator Strength (f) | Major Transition |
---|---|---|---|---|---|
BTIC-R | 670 | 696 | 1.8499 | 3.3638 | HOMO→LUMO (95%) |
BTIC-U1 | 699 | 696 | 1.7727 | 3.2453 | HOMO→LUMO (94%) |
BTIC-U2 | 689 | 696 | 1.7975 | 3.3996 | HOMO→LUMO (94%) |
BTIC-U3 | 688 | 696 | 2.3108 | 3.4397 | HOMO→LUMO (94%) |
BTIC-U4 | 683 | 696 | 1.8131 | 3.2777 | HOMO→LUMO (94%) |
BTIC-U5 | 680 | 696 | 1.8230 | 3.6336 | HOMO→LUMO (93%) |
BTIC-U6 | 707 | 696 | 1.7535 | 3.7263 | HOMO→LUMO (92%) |
BTIC-U7 | 684 | 696 | 1.8126 | 3.645 | HOMO→LUMO (93%) |
Molecules | Cal. λmax (nm) | Exp. λmax (nm) | Electronic Excitation Energy (eV) | Oscillator Strength (f) | Major Transition |
---|---|---|---|---|---|
BTIC-R | 713 | 696 | 1.7376 | 3.6158 | HOMO→LUMO (93%) |
BTIC-U1 | 761 | 696 | 1.6284 | 3.1103 | HOMO→LUMO (90%) |
BTIC-U2 | 742 | 696 | 1.6692 | 3.5172 | HOMO→LUMO (92%) |
BTIC-U3 | 740 | 696 | 1.6751 | 3.5707 | HOMO→LUMO (92%) |
BTIC-U4 | 737 | 696 | 1.6811 | 3.4724 | HOMO→LUMO (92%) |
BTIC-U5 | 723 | 696 | 1.7145 | 3.8991 | HOMO→LUMO (93%) |
BTIC-U6 | 755 | 696 | 1.6404 | 3.9393 | HOMO→LUMO (92%) |
BTIC-U7 | 727 | 696 | 1.7046 | 3.9032 | HOMO→LUMO (93%) |
Molecules | LHE (Gas) | LHE (Solvent) |
---|---|---|
BTIC-R | 0.999567 | 0.999758 |
BTIC-U1 | 0.999432 | 0.999224 |
BTIC-U2 | 0.999602 | 0.999696 |
BTIC-U3 | 0.999637 | 0.999731 |
BTIC-U4 | 0.999472 | 0.999663 |
BTIC-U5 | 0.999768 | 0.999874 |
BTIC-U6 | 0.999812 | 0.999885 |
BTIC-U7 | 0.999774 | 0.999875 |
Molecules | μ (Gaseous Phase) | μ (Solvent Phase) |
---|---|---|
BTIC-R | 1.159 | 0.899 |
BTIC-U1 | 5.582 | 7.164 |
BTIC-U2 | 2.433 | 2.170 |
BTIC-U3 | 1.532 | 0.866 |
BTIC-U4 | 2.479 | 2.772 |
BTIC-U5 | 5.132 | 5.602 |
BTIC-U6 | 5.552 | 7.307 |
BTIC-U7 | 2.351 | 2.394 |
Molecules | Acceptor1 (%) | Acceptor2 (%) | Donor (%) | |
---|---|---|---|---|
BTIC-R | HOMO | 30.5 | 18.1 | 51.4 |
LUMO | 24.0 | 39.0 | 37.0 | |
BTIC-U1 | HOMO | 31.8 | 19.1 | 49.1 |
LUMO | 15.5 | 52.3 | 32.2 | |
BTIC-U2 | HOMO | 31.0 | 19.0 | 50.0 |
LUMO | 18.7 | 46.7 | 34.6 | |
BTIC-U3 | HOMO | 30.9 | 19.0 | 50.1 |
LUMO | 19.2 | 45.8 | 34.9 | |
BTIC-U4 | HOMO | 30.4 | 19.3 | 50.3 |
LUMO | 19.0 | 48.1 | 32.9 | |
BTIC-U5 | HOMO | 29.1 | 19.5 | 51.4 |
LUMO | 24.6 | 39.0 | 36.4 | |
BTIC-U6 | HOMO | 30.6 | 20.0 | 49.4 |
LUMO | 17.4 | 48.2 | 34.5 | |
BTIC-U7 | HOMO | 29.5 | 19.5 | 51.0 |
LUMO | 23.0 | 40.8 | 36.2 |
Molecules | λe | λh |
---|---|---|
BTIC−R | 0.1914 | 0.2108 |
BTIC−U1 | 0.1309 | 0.2129 |
BTIC−U2 | 0.1467 | 0.2081 |
BTIC−U3 | 0.1522 | 0.2104 |
BTIC−U4 | 0.1915 | 0.2277 |
BTIC−U5 | 0.1772 | 0.1989 |
BTIC−U6 | 0.1217 | 0.2022 |
BTIC−U7 | 0.1732 | 0.2033 |
Molecules | η (eV) | S (eV−1) | μ (eV) | ω (eV) |
---|---|---|---|---|
BTIC-R | 1.122 | 0.899 | −4.689 | 9.794 |
BTIC-U1 | 1.068 | 0.936 | −5.080 | 12.083 |
BTIC-U2 | 1.087 | 0.919 | −4.920 | 11.132 |
BTIC-U3 | 1.090 | 0.917 | −4.856 | 10.814 |
BTIC-U4 | 1.096 | 0.912 | −4.744 | 10.262 |
BTIC-U5 | 1.112 | 0.899 | −4.561 | 9.355 |
BTIC-U6 | 1.064 | 0.939 | −4.988 | 11.689 |
BTIC-U7 | 1.104 | 0.905 | −4.659 | 9.829 |
Molecules | Voc (eV) | Normalized Voc | FF | PCE |
---|---|---|---|---|
BTIC−R | 1.143 | 44.146 | 0.893 | 20.94 |
BTIC−U1 | 0.698 | 26.936 | 0.845 | 12.09 |
BTIC−U2 | 0.877 | 33.860 | 0.869 | 15.63 |
BTIC−U3 | 0.944 | 36.465 | 0.877 | 16.98 |
BTIC−U4 | 1.062 | 41.025 | 0.887 | 19.33 |
BTIC−U5 | 1.261 | 48.674 | 0.901 | 23.29 |
BTIC−U6 | 0.786 | 30.351 | 0.858 | 13.83 |
BTIC−U7 | 1.155 | 44.597 | 0.894 | 21.18 |
Molecules | Egap (eV) | Ex (eV) | Eb (eV) Solvent |
---|---|---|---|
BTIC-R | 2.2449 | 1.7376 | 0.5073 |
BTIC-U1 | 2.1361 | 1.6284 | 0.5077 |
BTIC-U2 | 2.1747 | 1.6692 | 0.5055 |
BTIC-U3 | 2.1802 | 1.6751 | 0.5051 |
BTIC-U4 | 2.1929 | 1.6811 | 0.5118 |
BTIC-U5 | 2.224 | 1.7145 | 0.5095 |
BTIC-U6 | 2.1285 | 1.6404 | 0.4881 |
BTIC-U7 | 2.2088 | 1.7046 | 0.5042 |
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Khan, M.U.; Shafiq, F.; Al Abbad, S.S.; Yaqoob, J.; Hussain, R.; Alsunaidi, Z.H.A.; Mustafa, G.; Hussain, S. Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study. Molecules 2023, 28, 3625. https://doi.org/10.3390/molecules28083625
Khan MU, Shafiq F, Al Abbad SS, Yaqoob J, Hussain R, Alsunaidi ZHA, Mustafa G, Hussain S. Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study. Molecules. 2023; 28(8):3625. https://doi.org/10.3390/molecules28083625
Chicago/Turabian StyleKhan, Muhammad Usman, Faiza Shafiq, Sanaa S. Al Abbad, Junaid Yaqoob, Riaz Hussain, Zainab H. A. Alsunaidi, Ghulam Mustafa, and Shabbir Hussain. 2023. "Designing Electron-Deficient Diketone Unit Based Non-Fused Ring Acceptors with Amplified Optoelectronic Features for Highly Efficient Organic Solar Cells: A DFT Study" Molecules 28, no. 8: 3625. https://doi.org/10.3390/molecules28083625