پديدآورندگان :
Kariminasab Mohadeseh m_karimi1366@yahoo.com Department of Organic Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran; , Darvish Ganji Masoud ganji_md@yahoo.com Department of Nanochemistry, Faculty of Pharmaceutical Chemistry, Pharmaceutical Sciences Branch, Islamic Azad University (IAUPS), Tehran, Iran; , Tajbakhsh Mahmoud Department of Organic Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran
كليدواژه :
polymer solar cell , graphene flake , PCBM , acceptor
چكيده فارسي :
The efficiency of polymer solar cells can be essentially enhanced by improving the performance of electron acceptor materials especially by increasing its lowest unoccupied molecular orbital (LUMO) level. To this aim, the electronic properties of graphene flake and functionalized graphene flake with phenyl-C-butyric methyl ester (PCBM) group were investigated. All geometrical and electronic structures calculations were carried out by using the density functional theory (DFT) method at the B3LYP level of theory. We found that graphene flake functionalized by methoxy-PCBM group offer significant increase in the value of the LUMO energy level. These findings could provide fundamental insights in raising the LUMO levels of electron acceptor materials and may also serve as an alternative strategy to increase open circuit voltage in polymer solar cells.
