Abstract
•(TiO2)54/(TM)FeO3 structures.•Correlation between adsorption energies and atomic charges.•Organic dye adsorbed (TiO2)54/(TM)FeO3 structures.•Narrowing of bandgap to limit recombination losses.•electron injection rate is increased upon adsorption of (TM)FeO3 clusters.
The work being reported was carried out with motivation to address the issues being faced by DSSC by designing organic dye attached to (TM)FeO3/TiO2 structures (where TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) using first principles methods. The structural and electronic properties of (TiO2)54 quantum dot (QD), clusters (TM)FeO3, adsorbed (TM)FeO3/(TiO2)54 and dye attached (TiO2)54/(TM)FeO3 structures are described in detail. The structural stability of the clusters exhibited consistent trend in such a way that the cluster CuFeO3 is most stable whereas ZnFeO3 is least stable structure. The band gap of the QD is reduced after adsorption of the clusters to make harvesting of solar light in visible region except (TiO2)54/Fe2O3 and (TiO2)54/ZnFeO3 which are found active in infrared region of electromagnetic spectrum. The value of recombination rate is decreased whereas the electron injection rate is increased after adsorption of (TM)FeO3 on the QD.