Modulated structure to maximize the open-circuit voltage with moderate band-gap of small molecule organic solar cells-DFT approach

摘要

Pre-synthesis of virtual screening of newly designed four small molecules was approached using Density Functional Theory method. `Medium donor-vinylene-strong acceptor' concept was used to design four small molecules. Malononitrile is flanked on the donor moiety of benzo[1,2-b:6,5-b']dithiophene-4,5-dione(BDTD) which were blended with vinyl linked benzothiadiazole (BTD) acceptor moiety studied with strong electron withdrawing groups (EWG) such as F, CN, and NO