Geometrical and energetical structural changes in organic dyes for dye-sensitized solar cells probed using photoelectron spectroscopy and DFT

被引：21

作者：

Eriksson, Susanna K. ^{[1
]}

Josefsson, Ida ^{[2
]}

Ellis, Hanna ^{[1
]}

Amat, Anna ^{[3
]}

Pastore, Mariachiara ^{[3
]}

Oscarsson, Johan ^{[4
]}

Lindblad, Rebecka ^{[4
]}

Eriksson, Anna I. K. ^{[1
]}

Johansson, Erik M. J. ^{[1
]}

Boschloo, Gerrit ^{[1
]}

Hagfeldt, Anders ^{[5
]}

Fantacci, Simona ^{[3
]}

Odelius, Michael ^{[2
]}

Rensmo, Hakan ^{[4
]}

机构：

[1] Uppsala Univ, Dept Chem Angstrom, Box 523, SE-75120 Uppsala, Sweden

[2] Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, SE-10691 Stockholm, Sweden

[3] Ist CNR Sci & Tecnol Mol CNR ISTM, Computat Lab Hybrid Organ Photovolta CLHYO, Via Elce Sotto 8, I-06123 Perugia, Italy

[4] Uppsala Univ, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden

[5] Ecole Polytech Fed Lausanne, Lab Photomol Sci, Inst Chem Sci & Engn, Sch Basic Sci, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 01期

基金：

瑞典研究理事会;

关键词：

MOLECULAR-SURFACE STRUCTURE; NANOSTRUCTURED TIO2; SCREENING MODEL; BASIS-SETS; DENSITY; EFFICIENCY; SOLVATION; APPROXIMATION; ADSORPTION; DESIGN;

D O I：

10.1039/c5cp04589d

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The effects of alkoxy chain length in triarylamine based donor acceptor organic dyes are investigated with respect to the electronic and molecular surface structures on the performance of solar cells and the electron lifetime. The dyes were investigated when adsorbed on TiO2 in a configuration that can be used for dye sensitized solar cells (DSCs). Specifically, the two dyes D35 and D45 were compared using photoelectron spectroscopy (PES) and density functional theory (DFT) calculations. The differences in solar cell characteristics when longer alkoxy chains are introduced in the dye donor unit are attributed to geometrical changes in dye packing while only minor differences were observed in the electronic structure. A higher dye load was observed for D45 on TiO2. However, D35 based solar cells result in higher photocurrent although the dye load is lower. This is explained by different geometrical structures of the dyes on the surface.

引用

页码：252 / 260

页数：9

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