Mahbobeh Naderi Namivandi - Department of Chemistry, Faculty of Science, Kurdistan University, Kurdistan, Iran
Avat (Arman) Taherpour - Department of Organic Chemistry, Faculty of Chemistry,Razi University, P.O.Box: ۶۷۱۴۹-۶۷۳۴۶, Kermanshah, Iran.Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah, Iran
Mohammad Ghadermarzi - Department of Chemistry, Faculty of Science, Kurdistan University, Kurdistan, Iran
Morteza Jamshidi - Department of Organic Chemistry, Faculty of Chemistry,Razi University, P.O.Box: ۶۷۱۴۹-۶۷۳۴۶, Kermanshah, Iran.Young Researchers and Elite Club, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran

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.

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