Density Functional Theory Study of Optical and Electronic Properties of (TiO2)n=5,8,68 Clusters for Application in Solar Cells
Abstract
:1. Introduction
2. Results and Discussion
2.1. Optical Properties of (TiO2)5 and (TiO2)8 Brookite Clusters
2.2. Electronic Properties of (TiO2)n (n = 5, 8, 68) Brookite Clusters
2.3. Structural Models
2.4. Adsorption of Croconate Dyes on (TiO2)5, (TiO2)8 and (TiO2)68 Clusters
2.5. Adsorption Energy of Croconate Dyes Adsorbed on (TiO2)n n = 5, 8, 68 Brookite Complex
2.6. Absorption Spectrum of CR1 and CR2 Dyes Adsorbed on (TiO2)n n = 5, 8 Brookite Clusters
2.7. Isodensity Surfaces of the Croconate Dyes Adsorbed on (TiO2)n, n = 5, 8, 68 Brookite Clusters
2.8. Electronic Properties of CR1 and CR2 dye Molecules Adsorbed on TiO2 Clusters
3. Materials and Methods
Computational Details
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Dye | O6–C3 (Å) | C3–C4/ C3–C2 (Å) | C4–R/ C2–R (Å) | C5–O7/C1–O8 C5–O9/C1–O10 (Å) | O6C3C4/ O6C3C2 (°) | C4C3C2 (°) |
---|---|---|---|---|---|---|
CR1 | 1.236 | 1.459 | 1.464 | 1.220 | 127.3 | 105.1 |
CR2 | 1.243 | 1.468 | 1.469 | 1.238 | 128.6 | 102.3 |
Adsorption Energy of Dyes-(TiO2)n=5,8,68 (eV) | ||
---|---|---|
Dyes-(TiO2)5 | CR1-(TiO2)5 | 3.932 |
CR2-(TiO2)5 | 5.531 | |
Dyes-(TiO2)8 | CR1-(TiO2)8 | 0.751 |
CR2-(TiO2)8 | 0.682 | |
Dyes-(TiO2)68 | D5-(TiO2)68 | 4.743 |
D7-(TiO2)68 | 4.947 |
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Elegbeleye, I.F.; Maluta, N.E.; Maphanga, R.R. Density Functional Theory Study of Optical and Electronic Properties of (TiO2)n=5,8,68 Clusters for Application in Solar Cells. Molecules 2021, 26, 955. https://doi.org/10.3390/molecules26040955
Elegbeleye IF, Maluta NE, Maphanga RR. Density Functional Theory Study of Optical and Electronic Properties of (TiO2)n=5,8,68 Clusters for Application in Solar Cells. Molecules. 2021; 26(4):955. https://doi.org/10.3390/molecules26040955
Chicago/Turabian StyleElegbeleye, Ife Fortunate, Nnditshedzeni Eric Maluta, and Rapela Regina Maphanga. 2021. "Density Functional Theory Study of Optical and Electronic Properties of (TiO2)n=5,8,68 Clusters for Application in Solar Cells" Molecules 26, no. 4: 955. https://doi.org/10.3390/molecules26040955