Highly efficient renewable energy materials benzo[2,3-b]thiophene derivatives: Electronic and charge transfer properties study

We designed efficient benzo[2,3-b]thiophene derivatives with improved electron injection (ΔGinject), electron coupling constants (|VRP|) and charge transfer properties. Density functional theory and time dependent DFT were applied to optimize the ground state geometries and compute the excitation energies, respectively. The derivatives containing COOH as anchoring group (1, 3 and 5) have superior ΔGinject and |VRP| while light harvesting efficiencies of NO2 enclosing derivatives are larger. The higher electron affinities and diagonal band gap of derivatives having NO2 showed that the electron transport toward cathode in hetero-junction solar cells would be greater resulting can increase the opencircuit photovoltage (Voc), short-circuit current density (Jsc) and fill factor (FF). The hole and electron reorganization energies showed that these materials would be efficient charge transporters. It is esteemed that new designed materials would be efficient for dye-sensitized solar cells and hetero-junction hybrid solar cells.