Understanding the effect of terminal electron-deficient group on the performance of small molecule acceptor in organic solar cells

Abstract

End groups plays very important role to tune the properties and performance of small molecule acceptors. In this study, theoretical analysis was performed to find the reason why two similar molecule differ in end-group showed much different performance in organic solar cells. 1,1-dicyanomethylene-3-indanone based small molecule acceptor (DC-IDT2Tz) showed higher transition dipole moment as compare with malononitrile based small acceptor (MN-IDT2Tz). DC-IDT2Tz showed lower exciton binding energy as compare to MN-IDT2Tz. As well as, DC-IDT2Tz showed lower reorganization energy and higher transfer integral as compare with that of MN-IDT2Tz. All the theoretical descriptors are explaining reason behind the higher efficiency of DC-IDT2Tz. Studying theoretical parameters can help to check the performance of organic semi-conductor before synthesis. This work will be helpful for experimental scientists to screen the compounds and to select best one for synthesis.

Recent Advances in Transition Metal Tellurides (TMTs) and Phosphides (TMPs) for Hydrogen Evolution Electrocatalysis

“…Worldwide energy consumption has gradually increased due to the rise in population and the standard of living. Thus, renewable energy source usage has become increasingly important [ 1 , 2 , 3 , 4 ]. During water electrolysis for the production of hydrogen (H 2 ), one of the most encouraging sustainable and clean energy carriers, only O 2 is emitted as the byproduct without emissions of carbon [ 5 ].…”