Theoretical investigation of different functional groups effect on the photophysical performance of tricarbonylrhenium(I) complexes with tetrathiafulvalene derivative as dyes in dye-sensitized solar cell
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1665-z |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1665-z | ||
| 245 | 0 | 0 | |a Theoretical investigation of different functional groups effect on the photophysical performance of tricarbonylrhenium(I) complexes with tetrathiafulvalene derivative as dyes in dye-sensitized solar cell |h [Elektronische Daten] |c [Ting-Ting Zhang, Jia Wei, Xiao-Zhu Yang, Jian-Feng Jia, Hai-Shun Wu] |
| 520 | 3 | |a Tricarbonylrhenium(I) complexes (D1-D7) with π-extended tetrathiafulvalenes (exTTF: 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene) ligand including the phenanthroline unit (Phen) were investigated theoretically for getting potential dyes in dye-sensitized solar cell (DSSC). Complexes D2-D7 are different from D1 by introducing different functional groups (-NH2, -OH, -CH3, -F, -COOH, -NO2) attached on Phen ligand. To gain insight into their electronic structures, optical properties and potential applications for DSSC, density functional theory and time-dependent density functional theory (TD-DFT) were performed on these complexes. The good agreement between the experimental and TD-DFT calculated absorption spectra allowed us to get a detailed assessment of the main spectral features of these complexes by theoretical calculation. Based on the TD-DFT results, it is found that the optical properties of these complexes are affected by functional groups on Phen ligand. The absorption spectra are red-shifted with increasing the electron-withdrawing ability of introducing group in order: D7>D6>D5>D1>D4>D3>D2. In addition, comparing with the calculated related parameters of photoelectric conversion efficiency (η), we predict that D5 may have better performance as the dye sensitizer than other designed dyes. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 690 | 7 | |a Tricarbonylrhenium(I) complex optical property |2 nationallicence | |
| 690 | 7 | |a Dye sensitizer |2 nationallicence | |
| 690 | 7 | |a Dye-sensitized solar cell |2 nationallicence | |
| 700 | 1 | |a Zhang |D Ting-Ting |u Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China |4 aut | |
| 700 | 1 | |a Wei |D Jia |u Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China |4 aut | |
| 700 | 1 | |a Yang |D Xiao-Zhu |u Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China |4 aut | |
| 700 | 1 | |a Jia |D Jian-Feng |u Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China |4 aut | |
| 700 | 1 | |a Wu |D Hai-Shun |u Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-8 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1665-z |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1665-z |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zhang |D Ting-Ting |u Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wei |D Jia |u Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yang |D Xiao-Zhu |u Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Jia |D Jian-Feng |u Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wu |D Hai-Shun |u Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education and School of Chemistry and Materials Science, Shanxi Normal University, 041000, Linfen, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-8 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | ||