Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study
Sabir Ali Siddique, Muhammad Arshad, Sabiha Naveed, Muhammad Yasir Mehboob, Muhammad Adnan, Riaz Hussain, Babar Ali, Muhammad Bilal Ahmed Siddique, Xin Liu
Abstract
BM are higher than R except for T1 and are 0.69 V, 1.95 V, 1.20 V, 1.44 V, and 1.84 V for T1, T2, T3, T4, and T5, respectively. The lower the reorganization energy, the higher the charge transfer for T1 due to its lower hole mobility (0.06297 eV) than R. Thus, the designed T1-T5 molecules are expected to exhibit superior performance in dye-sensitized solar cells.
Topics & Concepts
PhthalocyanineDensity functional theoryZincTetrahydrofuranAbsorption (acoustics)AcceptorMoleculePhotochemistryAbsorption spectroscopyMaterials scienceOrganic solar cellDye-sensitized solar cellSolar cellChemistryPolymerSolventPhysical chemistryComputational chemistryOptoelectronicsNanotechnologyElectrolyteOrganic chemistryOpticsElectrodeComposite materialPhysicsCondensed matter physicsTiO2 Photocatalysis and Solar CellsAdvanced Photocatalysis TechniquesPorphyrin and Phthalocyanine Chemistry