Pyrrolidine-based dye-sensitized solar cells: A time-dependent density functional theory investigation of the excited state electronic properties

摘要: This work reports a theoretical study of the excited state properties series original conjugated metal-free organic dyes containing pyrrolidine (PYR) moiety. These compounds have recently been developed for dye-sensitized solar cells (DSSCs). Our polarizable continuum model time-dependent density functional theory-based procedure made it possible to efficiently and accurately evaluate (i) vertical excitation energies, (ii) related redox potentials, (iii) free enthalpies injection. It turns out that Becke-Half-and-Half-Lee-Yang-Parr functional, combined 6-311+G(2d,2p) basis set, gives reliable auxochromic shifts when bulk solvation effects are included in model. Indeed, provides energies with mean absolute deviation limited ∼0.10 eV only. In addition, we give insights into geometrical electronic structures dyes, unravel structural modifications optimize PYR-based DSSCs. investigation aims at improving electron injection process, as well light harvesting efficiency (LHE) dyes. For this purpose, considered set 17 new starting from basic five-block [PYR]-[phenyl]-[ethylene]-[thiophene]-[cyano acrylic acid] system (PYR-m′ structure), several leading better comparable LHE proposed. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012