An Experimental and Theoretical Investigation of the Electronic Structures and Photoelectrical Properties of Ethyl Red and Carminic Acid for DSSC Application
Abstract
:1. Introduction
2. Experimental and Theoretical Methods
2.1. Experiment
2.2. Theory
3. Results and Discussion
3.1. Optical Characteristics of the Dyes
3.2. FT-IR Spectra
3.3. Photovoltaic Properties of Fabricated DSSCs
3.4. Electrochemical Characteristic
3.5. Theoretical Analysis for and
3.6. Excited State Lifetime (τ)
3.7. Total Static First Hyperpolarizability
3.8. Properties of Dye/TiO2 Complexes
3.9. Chemical Reactivity Parameters
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Dye | State | (nm/eV) | Contribution MO | Strength f | Exp. b | |
---|---|---|---|---|---|---|
ER | S1 | 516.42/2.4009 | (0.55904)H-1L | 0.2843 | 502.50 | 499.00 |
S2 | 483.18/2.5660 | (0.54705)HL | 0.6403 | |||
S3 | 396.25/3.1289 | (0.66579)HL+1 | 0.0578 | |||
S4 | 364.76/3.3991 | (0.53490)H-2L | 0.0182 | |||
S5 | 353.83/3.5040 | (0.54898)H-1L | 0.0242 | |||
S6 | 341.12/3.6346 | (0.60041)H-4L | 0.0353 | |||
CA | S1 | 485.78/2.5523 | (0.70012)HL | 0.2331 | 499.00 | 531.00 |
S2 | 394.10/3.1460 | (0.67917)H-1L | 0.0111 | |||
S3 | 379.66/3.2657 | (0.59339)H-4L | 0.0001 | |||
S4 | 352.82/3.5141 | (0.61934)H-2L | 0.1365 | |||
S5 | 340.32/3.6432 | (0.65265)H-9L | 0.0003 | |||
S6 | 333.64/3.7161 | (0.55417)HL+1 | 0.0785 |
Dyes | A × 10−8 (mol·cm−2) a | (V) | (mA·cm−2) | ff | |
---|---|---|---|---|---|
ethyl red (ER) | 1.16 | 0.46 | 0.21 | 0.54 | 0.05 |
carminic acid (CA) | 3.08 | 0.53 | 0.66 | 0.84 | 0.30 |
N719 | – | 0.74 | 18.91 | 0.62 | 8.74 |
Dyes | (eV) | (eV) | (eV) | (eV) | (eV) | (Debye) | (eV) | τ (ns) |
---|---|---|---|---|---|---|---|---|
ER | −5.30 | 2.57 | −2.73 | −1.27 | −0.50 | 2.20 | 0.337 | 14.05 |
CA | −6.00 | 2.55 | −3.45 | −0.55 | −1.20 | 7.77 | 0.410 | 15.20 |
Condition | Dyes | |||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
vacuum | ER | 4715.641 | −146.531 | −118.831 | 61.315 | −28.349 | −2.465 | 6.070 | −102.532 | −18.574 | −20.764 | 4495.681 |
CA | 2199.959 | −367.325 | 304.207 | 120.870 | 116.514 | −8.887 | −43.438 | 7.2242 | −33.653 | 13.928 | 2528.461 | |
solvent | ER | 23111.926 | −374.194 | −533.766 | 127.514 | 149.044 | 297.519 | 47.8815 | −202.700 | 54.757 | −11.201 | 22377.028 |
CA | 2742.967 | −1456.004 | 388.367 | 459.224 | −303.563 | −65.006 | 125.558 | −90.987 | −32.281 | −99.709 | 3221.771 |
Dyes | State | E (eV) | (nm) | Contribution MO | Strength f |
---|---|---|---|---|---|
ER | S1 | 2.1153 | 586.13 | (0.67992)HL | 0.3376 |
S10 | 3.2715 | 378.98 | (0.62913)H-2L | 0.2385 | |
S15 | 3.5159 | 352.64 | (0.66223)H-1L+4 | 0.0528 | |
CA | S1 | 2.5252 | 490.98 | (0.70029)HL | 0.2347 |
S5 | 3.5909 | 345.28 | (0.65835)HL+1 | 0.2007 | |
S12 | 4.1885 | 296.01 | (0.46691)HL+3 | 0.3310 |
Dye | A | I | h | ω | ω− | ω+ |
---|---|---|---|---|---|---|
ER | 2.45 | 5.15 | 1.35 | 5.35 | 7.42 | 3.62 |
CA | 3.36 | 5.78 | 1.21 | 8.63 | 11.07 | 6.50 |
© 2016 by the authors; licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC-BY) license (http://creativecommons.org/licenses/by/4.0/).
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Sun, C.; Li, Y.; Song, P.; Ma, F. An Experimental and Theoretical Investigation of the Electronic Structures and Photoelectrical Properties of Ethyl Red and Carminic Acid for DSSC Application. Materials 2016, 9, 813. https://doi.org/10.3390/ma9100813
Sun C, Li Y, Song P, Ma F. An Experimental and Theoretical Investigation of the Electronic Structures and Photoelectrical Properties of Ethyl Red and Carminic Acid for DSSC Application. Materials. 2016; 9(10):813. https://doi.org/10.3390/ma9100813
Chicago/Turabian StyleSun, Chaofan, Yuanzuo Li, Peng Song, and Fengcai Ma. 2016. "An Experimental and Theoretical Investigation of the Electronic Structures and Photoelectrical Properties of Ethyl Red and Carminic Acid for DSSC Application" Materials 9, no. 10: 813. https://doi.org/10.3390/ma9100813