title: The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study.
abstract: The molecular structures and absorption spectra of triphenylamine dyes containing different numbers of anchoring groups (S1-S3) were investigated by density functional theory (DFT) and time-dependent DFT. The calculated geometries indicate that strong conjugation is formed in the dyes. The interfacial charge transfer between the TiO(2) electrode and S1-S3 are electron injection processes from the excited dyes to the semiconductor conduction band. The simulated absorption bands are assigned to π → π* transitions according to the qualitative agreement between the experimental and calculated results. The effect of anchoring group number on the molecular structures, absorption spectra and photovoltaic performance were comparatively discussed.
authors.affiliation: College of Materials Science & Engineering, Wuhan Textile University, Wuhan, China. xujie0@ustc.edu
authors.forename: Jie
authors.initials: J
authors.lastname: Xu
authors.forename: Ligen
authors.initials: L
authors.lastname: Zhu
authors.forename: Lei
authors.initials: L
authors.lastname: Wang
authors.forename: Li
authors.initials: L
authors.lastname: Liu
authors.forename: Zikui
authors.initials: Z
authors.lastname: Bai
authors.forename: Luoxin
authors.initials: L
authors.lastname: Wang
authors.forename: Weilin
authors.initials: W
authors.lastname: Xu
mesh_terms: D000814:Aniline Compounds / Q000737:chemistry*; D004396:Coloring Agents / Q000737:chemistry*; D003198:Computer Simulation; D055664:Electrochemical Techniques; D004566:Electrodes; D004583:Electrons; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D012993:Solar Energy; D013816:Thermodynamics; D014025:Titanium / Q000737:chemistry
chemical_list: D000814:Aniline Compounds; D004396:Coloring Agents; C009495:titanium dioxide; D014025:Titanium