caa a22 4500 605487138 CHVBK 20210128100449.0 cr unu---uuuuu 210128e20150101xx s 000 0 eng 10.1007/s00214-014-1595-1 doi (NATIONALLICENCE)springer-10.1007/s00214-014-1595-1 Can 2-pyrone derivative act as an effective π-linker for dye-sensitized solar cells: a theoretical study? [Elektronische Daten] [Hao Dong, Zhonghua Zan, Xin Zhou] Thiophene and derivatives have been broadly used in metal-free organic dyes as π-bridge in the past 10years. However, the relatively sharp and narrow visible absorption bands of these organic dyes not only severely attenuated the light capture capability but also restrict the efficiency. In this contribution, to design efficient sensitizers for dye-sensitized solar cells, a series of triphenylamine (TPA) dyes with 2-pyrone as the π-bridge are investigated using the density functional theory and time-dependent density functional theory approaches. The results show that the designed dyes have smaller gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, the absorption bands are greatly bathochromic-shifted by at least 39nm and the light-harvesting efficiencies are improved compared to the experimentally efficient sensitizer T with thiophene as the π-bridge. The calculated values of free energy change ΔG inject for all the designed dyes are very negative, which favors electron injection from the excited-state dye to the TiO2 conduction band edge. Our simulations show that the sensitizers studied here are strongly adsorbed to the TiO2 cluster. During light excitation, electrons are transferred from the TPA group through the π-spacer to the surface-bound cyanoacrylate, facilitating electron injection to the TiO2 nanoclusters. Our calculations indicate that the newly designed dyes will be promising candidates for the future solar cell applications. Springer-Verlag Berlin Heidelberg, 2014 Dye-sensitized solar cells nationallicence Molecular design nationallicence 2-Pyrone nationallicence Triphenylamine dyes nationallicence Density functional calculations nationallicence Dong Hao Institute of Chemistry for Functionalized Material, School of Chemistry and Chemical Engineering, Liaoning Normal University, 116029, Dalian, China aut Zan Zhonghua Institute of Chemistry for Functionalized Material, School of Chemistry and Chemical Engineering, Liaoning Normal University, 116029, Dalian, China aut Zhou Xin State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, Dalian, China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-12 1432-881X 134:1<1 2015 134 214 https://doi.org/10.1007/s00214-014-1595-1 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/s00214-014-1595-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Dong Hao Institute of Chemistry for Functionalized Material, School of Chemistry and Chemical Engineering, Liaoning Normal University, 116029, Dalian, China aut NATIONALLICENCE 700 1- Zan Zhonghua Institute of Chemistry for Functionalized Material, School of Chemistry and Chemical Engineering, Liaoning Normal University, 116029, Dalian, China aut NATIONALLICENCE 700 1- Zhou Xin State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, Dalian, China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/1(2015-01-01), 1-12 1432-881X 134:1<1 2015 134 214