Interaction of LD14 and TiO2 in dye-sensitized solar-cells (DSSC): A density functional theory study

被引：16

作者：

Mendizabal, Fernando ^{[1
,2
]}

Lopez, Alfredo ^{[1
,3
]}

Arratia-Perez, Ramiro ^{[2
,4
]}

Zapata-Torres, Gerald ^{[5
]}

机构：

[1] Univ Chile, Fac Ciencias, Dept Quim, Santiago, Chile

[2] ICM, Millennium Nucleus Mol Engn Catalysis & Biosensor, Santiago, Chile

[3] Univ Metropolitana Ciencias Educ, Fac Ciencias Basicas, Dept Quim, Santiago, Chile

[4] Univ Andres Bello, Relativist Mol Phys ReMoPh Grp, Santiago, Chile

[5] Univ Chile, Fac Ciencias Quim & Farmaceut, Dept Quim Inorgan & Analit, Santiago, Chile

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2015年 / 1070卷

关键词：

LD14-TiO2; model; Coordination energies; Absorption spectrum; TDDFT; PORPHYRIN SENSITIZERS; ELECTRONIC-STRUCTURE; SPECTROSCOPIC PROPERTIES; ORGANIC-DYES; ADSORPTION; PERFORMANCE; MOLECULES; SURFACE; PSEUDOPOTENTIALS; APPROXIMATION;

D O I：

10.1016/j.comptc.2015.08.005

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 interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dyesensitized solar cells (DSSCs) have been studied through calculations based on density functional theory (DFT) at the B3LYP, PBE and TPSS levels along with dispersion effects. The interaction of the LD14 dye with the TiO2 clusters was quantified using the DFT-D3 levels. The TDDFT calculations with the B3LYP-D3 in phase solvent (THF) in the LD14 and LD14-TiO2 models are the most suitable for describing the observed absorption energy bands. The free energy changes for electron injection support the better performance of LD14 on the TiO2 clusters. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：117 / 125

页数：9

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