title: Theoretical screening of novel alkyne bridged zinc porphyrins as sensitizer candidates for dye-sensitized solar cells.
abstract: Alkyne bridged porphyrin sensitizers have attracted great attention in the field of dye-sensitized solar cells (DSSCs) because of their excellent photo-to-electric conversion efficiencies, among which YD2 has reached 11% while YD2-o-C8 has reached 11.9% solely and 12.3% co-sensitized with other sensitizers. Design and screening of porphyrin sensitizer candidates with wider electronic absorption spectra to further improve the photo-to-electric conversion efficiencies of corresponding solar cells is still very important. Twenty novel alkyne bridged zinc porphyrin sensitizer candidates composed of the donors diarylamino-, tri-4-methylphenyl-, tri-hydroxyl- and tri-amino-substituted zinc porphyrins as well as the selected acceptors E, M, Q, R and S have been designed and calculated at the density functional B3LYP level. YD2 and YD2-o-C8 are also calculated at the same level for comparison. The result shows that the sensitizer candidates all have smaller HOMO-LUMO gaps as well as wider and red-shifted absorption bands than those of YD2 and YD2-o-C8. Most of the sensitizer candidates have appropriate HOMO and LUMO energy levels relative to the redox potential of the mediator and the TiO2 conduction band, showing that they are promising to provide comparable or even higher photo-to-electric conversion efficiencies than 11% of YD-2 or 11.9% of YD2-o-C8.
authors.affiliation: Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China. Electronic address: xxzhang3@126.com.
authors.forename: Xianxi
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China.
authors.forename: Yuchang
authors.initials: Y
authors.lastname: Du
authors.affiliation: Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China.
authors.forename: Qianqian
authors.initials: Q
authors.lastname: Chen
authors.affiliation: Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China.
authors.forename: Huafei
authors.initials: H
authors.lastname: Sun
authors.affiliation: Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China.
authors.forename: Tingting
authors.initials: T
authors.lastname: Pan
authors.affiliation: Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China.
authors.forename: Guiqi
authors.initials: G
authors.lastname: Hu
authors.affiliation: Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China.
authors.forename: Ruimin
authors.initials: R
authors.lastname: Ma
authors.affiliation: Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China.
authors.forename: Yuanwei
authors.initials: Y
authors.lastname: Sun
authors.affiliation: Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China.
authors.forename: Dacheng
authors.initials: D
authors.lastname: Li
authors.affiliation: Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology, School of Chemistry and Chemical Engineering, Liaocheng University, Liaocheng 252059, PR China.
authors.forename: Jianmin
authors.initials: J
authors.lastname: Dou
authors.affiliation: Division of Solar Energy Materials and Engineering, Institute of Plasma Physics, Chinese Academy of Sciences, P.O. Box 1126, Hefei, Anhui 230031, PR China. Electronic address: mars_dark@hotmail.com.
authors.forename: Xu
authors.initials: X
authors.lastname: Pan
mesh_terms: D000480:Alkynes / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D011211:Electric Power Supplies; D004583:Electrons; D008665:Metalloporphyrins / Q000737:chemistry*; D011789:Quantum Theory; D012993:Solar Energy
chemical_list: D000480:Alkynes; D004396:Coloring Agents; D008665:Metalloporphyrins; C017802:zinc hematoporphyrin
keywords: Density functional theory; Dye-sensitized solar cells; Electronic absorption spectra; Molecule design; Orbital energy level