caa a22 4500 605487936 CHVBK 20210128100453.0 cr unu---uuuuu 210128e20150401xx s 000 0 eng 10.1007/s00214-015-1645-3 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1645-3 Exploring the sensitization properties of thienyl-functionalized tripyrrole Ru(II) complexes on TiO2 (101) surface: a theoretical study [Elektronische Daten] [Miao Xie, Jie Chen, Jian Wang, Chui-Peng Kong, Fu-Quan Bai, Ran Jia, Hong-Xing Zhang] Ruthenium(II) complexes, as the dye sensitizer in the solar cell system, has attracted great interests. In the present study, based on the ruthenium(II) complex N749, new sensitizers have been designed theoretically to increase the stability and the efficiency of dye-sensitized solar cell (DSSC). By investigating the ground state geometries, electronic structures, and spectroscopic properties by density functional theory (DFT) and time-dependent DFT, the orbital components and absorption transition have been obtained. The effect of tripyrrin ligand in the designed new sensitizers can be demonstrated from our results. The results show that the absorption spectra are systematically broadened and red-shifted with the increase sizes of the pyrrole ligands. The important unoccupied orbitals referred to charge transfer are mainly from di/tripyrrin derivative groups. Consequently, the charge transfer to the di/tripyrrin derivative groups has been strengthened. According to our study, the di/tripyrrin derivative ligand is more efficient than the NCS− ligand in absorbing visible light. The calculation results also indicate that the electronic structures of the N749 derived sensitizers are significantly influenced by the different substituted positions of the thienyl groups on di/tripyrrin ligands. Thus, the efficiency of DSSCs would be different. Our research predicted that the Ru(II) complexes containing 5,10-(2-thienyl)-4,6,9,11-tripyrrin ligand may enhance the visible light absorption of DSSC. This is in accordance with the corresponding experiment. These results are expected to assist the molecular design for new dyes in future DSSCs. Springer-Verlag Berlin Heidelberg, 2015 Dye-sensitized solar cell nationallicence Heteroleptic ruthenium sensitizers nationallicence Density functional theory nationallicence Absorption spectrum nationallicence TiO2 surface model nationallicence Xie Miao State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Chen Jie State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Wang Jian State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Kong Chui-Peng State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Bai Fu-Quan State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Jia Ran State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Zhang Hong-Xing State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-14 1432-881X 134:4<1 2015 134 214 https://doi.org/10.1007/s00214-015-1645-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1645-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Xie Miao State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Chen Jie State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Wang Jian State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Kong Chui-Peng State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Bai Fu-Quan State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Jia Ran State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 700 1- Zhang Hong-Xing State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, 130023, Changchun, People's Republic of China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/4(2015-04-01), 1-14 1432-881X 134:4<1 2015 134 214