A First DFT and TD-DFT Study on Electron Transfer in Novel Non-Fullerene solar cells

Recently, designing and producing organic solar cells are greatly increased because of flexibility, long life, low cost and recycling. In this work, four solar cells designed and investigated by the use of DFT and TDDFT computational methods1. The scandium (Sc) functionalized open edge boron nitride (Sc@BN) was used as acceptor2 agent and α-sixithiophene that of donor ones. Using Hole-Electron calculation determined the efficiency of these solar cells3, electron transport (ET) for the first five excitation states was obtained4, which the systems with numbers 1, 2 and 3 had the highest amount of ET in order and number 4 just locally excited. Natural bond orbital (NBO) analysis well explained charge distribution in both ground and excited states. At the end, using electron wavelength transportation and Marcus theory the potential difference created on either side of each system was determined.

کلیدواژه ها:

PET ، Metal-organic ، donor-acceptor ، Marcus theory.