Triphenylamine based organic dyes for dye sensitized solar cells: A theoretical approach

Journal Article · Mon May 23 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4948001· OSTI ID:22608759

Mohankumar, V.; Pandian, Muthu Senthil

The geometry, electronic structure and absorption spectra for newly designed triphenylamine based organic dyes were investigated by density functional theory (DFT) and time dependent density functional theory (TD-DFT) with the Becke 3-Parameter-Lee-Yang-parr(B3LYP) functional, where the 6-31G(d,p) basis set was employed. All calculations were performed using the Gaussian 09 software package. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecule. Ultraviolet–visible (UV–vis) spectrum was simulated by TD-DFT in gas phase. The calculation shows that all of the dyes can potentially be good sensitizers for DSSC. The LUMOs are just above the conduction band of TiO{sub 2} and their HOMOs are under the reduction potential energy of the electrolytes (I{sup −}/I{sub 3}{sup −}) which can facilitate electron transfer from the excited dye to TiO{sub 2} and charge regeneration process after photo oxidation respectively. The simulated absorption spectrum of dyes match with solar spectrum. Frontier molecular orbital results show that among all the three dyes, the “dye 3” can be used as potential sensitizer for DSSC.

• OSTI ID: 22608759
• Journal Information: AIP Conference Proceedings, Vol. 1731, Issue 1; Conference: DAE solid state physics symposium 2015, Uttar Pradesh (India), 21-25 Dec 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION
ABSORPTION SPECTRA
DENSITY FUNCTIONAL METHOD
DYES
ELECTROLYTES
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
MOLECULAR ORBITAL METHOD
MOLECULES
OXIDATION
REGENERATION
SENSITIZERS
SIMULATION
SOLAR CELLS
TIME DEPENDENCE
TITANIUM OXIDES
ULTRAVIOLET RADIATION