New Paradigm in Molecular Engineering of Sensitizers for Solar Cell Applications Export

@article{citeulike:4558132, abstract = {A novel thiocyanate-free cyclometalleted ruthenium sensitizer for solar cells is designed and developed. Upon anchoring to nanocrystalline TiO2 films, it exhibits a remarkable incident monochromatic photon-to-current conversion efficiency of 83\%. The solar cell employing a liquid-based electrolyte exhibits a short circuit photocurrent density of 17 mA/cm2, an open circuit voltage of 800 mV, and a fill factor of 0.74, corresponding to an overall conversion efficiency of 10.1\% at standard AM 1.5 sunlight. To understand the structural, electronic, and optical properties of the cyclometalleted ruthenium sensitizer, we have investigated using density functional theory (DFT) and time-dependent DFT (TDDFT). Our results show the HOMO is located mostly on ruthenium and cyclometalated ligand, while the LUMO is on 4-carboxylic acid-4′-carboxylate-2,2′-bipyridine. Molecular orbitals analysis confirmed the experimental assignment of redox potentials, and TDDFT calculations allowed assignment of the visible absorption bands. The present findings provide new design criteria for the next generation of ruthenium sensitizers and help foster widespread interest in the engineering of new sensitizers that interact effectively with the I−/I3− redox couple.}, author = {Bessho, Takeru and Yoneda, Eiji and Yum, Jun-Ho and Guglielmi, Matteo and Tavernelli, Ivano and Imai, Hachiro and Rothlisberger, Ursula and Nazeeruddin, Mohammad K. and Grätzel, Michael}, citeulike-article-id = {4558132}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/ja9002684}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/ja9002684}, doi = {10.1021/ja9002684}, journal = {Journal of the American Chemical Society}, keywords = {solarcells}, month = {April}, number = {16}, pages = {5930--5934}, posted-at = {2009-06-24 09:41:30}, priority = {2}, title = {New Paradigm in Molecular Engineering of Sensitizers for Solar Cell Applications}, url = {http://dx.doi.org/10.1021/ja9002684}, volume = {131}, year = {2009} }

TY - JOUR ID - citeulike:4558132 L3 - citeulike-article-id:4558132 N2 - A novel thiocyanate-free cyclometalleted ruthenium sensitizer for solar cells is designed and developed. Upon anchoring to nanocrystalline TiO2 films, it exhibits a remarkable incident monochromatic photon-to-current conversion efficiency of 83%. The solar cell employing a liquid-based electrolyte exhibits a short circuit photocurrent density of 17 mA/cm2, an open circuit voltage of 800 mV, and a fill factor of 0.74, corresponding to an overall conversion efficiency of 10.1% at standard AM 1.5 sunlight. To understand the structural, electronic, and optical properties of the cyclometalleted ruthenium sensitizer, we have investigated using density functional theory (DFT) and time-dependent DFT (TDDFT). Our results show the HOMO is located mostly on ruthenium and cyclometalated ligand, while the LUMO is on 4-carboxylic acid-4′-carboxylate-2,2′-bipyridine. Molecular orbitals analysis confirmed the experimental assignment of redox potentials, and TDDFT calculations allowed assignment of the visible absorption bands. The present findings provide new design criteria for the next generation of ruthenium sensitizers and help foster widespread interest in the engineering of new sensitizers that interact effectively with the I−/I3− redox couple. IS - 16 JF - Journal of the American Chemical Society EP - 5934 TI - New Paradigm in Molecular Engineering of Sensitizers for Solar Cell Applications VL - 131 SP - 5930 KW - solarcells AU - Bessho, Takeru AU - Yoneda, Eiji AU - Yum, Jun-Ho AU - Guglielmi, Matteo AU - Tavernelli, Ivano AU - Imai, Hachiro AU - Rothlisberger, Ursula AU - Nazeeruddin, Mohammad AU - Grätzel, Michael PY - 2009/04/29/ UR - http://dx.doi.org/10.1021/ja9002684 ER -