Impact of organic dye-photosensitizer on TiO2 nanocrystalline surface for high performance organic electronic devices: A computational insight

Abstract

Using computational modelling methods as density functional theory (DFT) and time-dependent density functional theory (TD-DFT), the optoelectronic properties of different compounds from Thiophene-Cyanoacrylic-Acid derivatives have been performed for organic electronic devices. New challenges in specific properties of organic-π-conjugated system of Thiophene-Cyanoacrylic-Acid derivatives are of great significance since they have become the most encouraging for the organic electronic device technology such as solar cells. The use of electronic excitations and reorganization energies (λ) are viable methods for increasing its efficiency and enhanced harvesting of the solar spectrum. Different Donor parts are anchoring to the Thiophene-Cyanoacrylic-Acid Acceptor part for their high electron extraction to semi-conductor devices. The impact of Acceptor parts in each π-conjugated systems, were investigated in their isolated form as well as upon adsorption on TiO2 cluster surface in chelating state [dye-(TiO2)16]. For the three series of dyes studied in this investigation: D–A–π–A, D–π–π–A and D–A-π–π–A, the adsorptions were effective on the TiO2 surface. The calculated results suggest that the HOMO-LUMO energy gap (ΔEgap), ionization potential (IP), electron affinity (EA), reorganization energies (electron and hole) (λ), open-circuit voltage (Voc), fill factor (FF), short-circuit current density (Jsc), light-harvesting efficiency (LHE), dye regeneration driving force (ΔGregn), electron injection driving force (ΔGinjec), and density of state (DOS) are affected by Acceptor introducing groups in different Thiophene-Cyanoacrylic-Acid Derivatives. Moreover, our investigation shows that these considered novel optoelectronic Photosensitizer dyes can exhibit enhanced organic electronic parameters and are fitting candidates for preparation of high-performance charge-transport materials.