A density functional theory and time-dependent density functional theory investigation on the anchor comparison of triarylamine-based dyes

Journal Article · Thu Jan 21 04:00:00 EST 2010 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3292639· OSTI ID:21559829

Bo, Peng; Siqi, Yang; Lanlan, Li; Fangyi, Cheng; Jun, Chen ^[1]

---

1. 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, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 132; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ACETIC ACID
ANCHORS
CALCULATION METHODS
CALORIMETRY
CARBOXYLIC ACIDS
CHALCOGENIDES
COMPARATIVE EVALUATIONS
CONVERSION
DENSITY FUNCTIONAL METHOD
DIRECT ENERGY CONVERTERS
DYES
EFFICIENCY
ELECTROCHEMICAL CELLS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY CONVERSION
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EQUIPMENT
EVALUATION
EXCITATION
METALS
MONOCARBOXYLIC ACIDS
ORGANIC ACIDS
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
PERTURBATION THEORY
PHOTOELECTRIC CELLS
PHOTOELECTROCHEMICAL CELLS
PHOTOVOLTAIC CELLS
SOLAR CELLS
SOLAR EQUIPMENT
TIME DEPENDENCE
TITANIUM
TITANIUM COMPOUNDS
TITANIUM OXIDES
TRANSITION ELEMENT COMPOUNDS
TRANSITION ELEMENTS
VARIATIONAL METHODS