TY - JOUR
T1 - Diastereoisomers of Ruthenium Dyes with Unsymmetric Ligands for DSC
T2 - Fundamental Chemistry and Photovoltaic Performance
AU - Li, Jheng Ying
AU - Lee, Chia
AU - Chen, Chia Yuan
AU - Lee, Wen Long
AU - Ma, Ren
AU - Wu, Chun Guey
N1 - Publisher Copyright:
© 2015 American Chemical Society.
PY - 2015/10/19
Y1 - 2015/10/19
N2 - A new thiocyanic acid-free ruthenium sensitizer, CYC-B29, containing two unsymmetrical ancillary ligands, was synthesized, and its three diastereoisomers CYC-B29-CC, CYC-B29-TT, and CYC-B29-CT with significantly different optical, electronic, and electrochemical properties were carefully separated. CYC-B29-TT with the smallest size has the strongest absorption coefficient of the MLCT band, the shortest λmax, the lowest highest occupied molecular orbital level and the highest dye loading. Therefore, dye-sensitized solar cell based on CYC-B29-TT has the highest efficiency, which is two times higher than that of CYC-B29-CC-sensitized device and 10% higher than that of N719-based cell. Time-dependent density functional theory-calculated transition bands for the three isomers are not identical, and only CYC-B29-TT has the calculated transition bands close to the experimental absorption profile. Although the calculated transition bands for CYC-B29-CC and CYC-B29-CT are not consistent with the experimental data, the ground-state vertical excitation energy with oscillator strength and electron-density difference map data combining with the dye loading predict correctly the order of the photocurrent for the three isomers sensitized devices.
AB - A new thiocyanic acid-free ruthenium sensitizer, CYC-B29, containing two unsymmetrical ancillary ligands, was synthesized, and its three diastereoisomers CYC-B29-CC, CYC-B29-TT, and CYC-B29-CT with significantly different optical, electronic, and electrochemical properties were carefully separated. CYC-B29-TT with the smallest size has the strongest absorption coefficient of the MLCT band, the shortest λmax, the lowest highest occupied molecular orbital level and the highest dye loading. Therefore, dye-sensitized solar cell based on CYC-B29-TT has the highest efficiency, which is two times higher than that of CYC-B29-CC-sensitized device and 10% higher than that of N719-based cell. Time-dependent density functional theory-calculated transition bands for the three isomers are not identical, and only CYC-B29-TT has the calculated transition bands close to the experimental absorption profile. Although the calculated transition bands for CYC-B29-CC and CYC-B29-CT are not consistent with the experimental data, the ground-state vertical excitation energy with oscillator strength and electron-density difference map data combining with the dye loading predict correctly the order of the photocurrent for the three isomers sensitized devices.
UR - http://www.scopus.com/inward/record.url?scp=84946200881&partnerID=8YFLogxK
U2 - 10.1021/acs.inorgchem.5b01967
DO - 10.1021/acs.inorgchem.5b01967
M3 - 期刊論文
AN - SCOPUS:84946200881
SN - 0020-1669
VL - 54
SP - 10483
EP - 10489
JO - Inorganic Chemistry
JF - Inorganic Chemistry
IS - 21
ER -
