The impact of aromatic π-spacers and internal acceptors in triphenylamine dyes for DSSCs: A DFT approach

Abstract

In present work, the influence of internal acceptors and π-spacers on optoelectronic properties for dye-sensitized solar cells (DSSCs) is investigated. The dyes consist of various internal acceptors (A), a triphenylamine donor and π-spacers combined with cyanoacrylic acid acceptor. Density functional theory (DFT) was employed to inspect the dye geometries, charge transport characteristics and electronic excitations. The frontier molecular orbitals (FMOs), highest occupied molecular orbital, lowest unoccupied molecular orbital and HOMO-LUMO energy gap are assisted in the determination of suitable energy levels for electron transfer, electron injection and regeneration of dye. The required photovoltaic parameters like J_SC, ΔG_reg, ΔG_inj, LHE and other associated parameters are presented. The results demonstrate that altering the π-bridge and adding an internal acceptor to the D-π-A scaffold changes the photovoltaic properties and absorption energies. Therefore, the key objective of the current effort is to launch a theoretical groundwork for suitable operational alterations and scheme in creating successful DSSCs.

Keywords: Charge transport properties; D-A-π-A; DSSCs; HOMO; LHE; LUMO; Organic dyes; π-spacer.