A density functional theory and time-dependent density functional theory investigation on the anchor comparison of triarylamine-based dyes
- Institute of New Energy Material Chemistry and Key Laboratory of Energy-Material Chemistry, Chemistry College, Nankai University, Tianjin 300071 (China)
To understand the effects of the anchor part in organic dyes on the energy conversion efficiency of dye-sensitized solar cells (DSCs), two different anchor groups used in metal-free triphenylamine (TPA)-based organic dyes for DSCs have been theoretically compared. Density functional theory (DFT) and time-dependent DFT (TDDFT) study of geometry properties, excitations, and electronic structures of triarylamine-based dyes (TC1 and TPAR1) before and after binding to titanium has been performed under the level of TD-PBE1PBE/6-311G(d,p)//B3LYP/6-311G(d,p). The result shows that cyanoacrylic acid anchor favors better photoelectrochemical properties of DSCs than that of rhodanine-3-acetic acid anchor via providing more shift of TiO{sub 2} conduction band toward the vacuum energy levels (larger open circuit potentials) and more favorable conjugation with titanium. This study is expected to shed light on the design of metal-free organic dyes for DSCs.
- OSTI ID:
- 21559829
- Journal Information:
- Journal of Chemical Physics, Vol. 132, Issue 3; Other Information: DOI: 10.1063/1.3292639; (c) 2010 American Institute of Physics; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACETIC ACID
ANCHORS
CALORIMETRY
COMPARATIVE EVALUATIONS
DENSITY FUNCTIONAL METHOD
DYES
EFFICIENCY
ELECTRONIC STRUCTURE
ENERGY CONVERSION
ENERGY LEVELS
EXCITATION
PERTURBATION THEORY
PHOTOELECTROCHEMICAL CELLS
SOLAR CELLS
TIME DEPENDENCE
TITANIUM
TITANIUM OXIDES
CALCULATION METHODS
CARBOXYLIC ACIDS
CHALCOGENIDES
CONVERSION
DIRECT ENERGY CONVERTERS
ELECTROCHEMICAL CELLS
ELEMENTS
ENERGY-LEVEL TRANSITIONS
EQUIPMENT
EVALUATION
METALS
MONOCARBOXYLIC ACIDS
ORGANIC ACIDS
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PHOTOELECTRIC CELLS
PHOTOVOLTAIC CELLS
SOLAR EQUIPMENT
TITANIUM COMPOUNDS
TRANSITION ELEMENT COMPOUNDS
TRANSITION ELEMENTS
VARIATIONAL METHODS