A Theoretical Molecular Design of Acridine/Anthracene‐Polyoxometalate Hybrid Materials for Enhanced Dye‐Sensitized Solar Cells Performance

Abstract

AbstractFour novel organoimido‐substituted hexamolybdate dyes featuring acridine/anthracene donors for dye‐sensitized solar cells (DSSCs) have been designed and studied using a combination of density functional theory (DFT) and time‐dependent density functional theory (TDDFT) calculations. The energy levels of frontier molecular orbitals, absorption spectra with electronic transition characters, and photovoltaic parameters of dyes 1–4 were systematically evaluated. The results confirm the suitability of all the studied dyes for n‐type DSSCs. The investigated dyes could be introduced as an active co‐absorbent as well as main dye. All dyes showed remarkable reorganization energy for electron transport (λe) and hence increased electron transfer rate. Due to the strong absorption in the visible region, as well as high light harvesting efficiency (LHE), dye regeneration efficiency (DRE), and electron injection efficiency (Φinj), dyes 2 and 3 are the most promising candidates for high performance DSSC materials.