Photoelectrochemical properties of the CT1 dye: A DFT study

We report a comprehensive computational study on the electronic and optical properties of a hemi-squaraine organic dye recently proposed for Dye Sensitized Solar Cells (DSSCs) applications. Ground and excited state properties have been computed within DFT and TD-DFT approaches, respectively. Results from 10 different functionals ranging from pure GGA (mPW91 and PBE), to global hybrids (B3LYP, PBE0, mPW1K and M05-2X) and range separated hybrids (omega-B97X, LC-omega PBE, CAM-B3LYP and HSE06) have been analyzed and compared to available experimental data. Aggregation effects on the electrochemical and optical properties of the dye have been also analyzed. (c) 2013 Elsevier B.V. All rights reserved.