title: Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells.
abstract: A series of perylene diimide (PDI) derivatives have been investigated at the CAM-B3LYP/6-31G(d) and the TD-B3LYP/6-31+G(d,p) levels to design solar cell acceptors with high performance in areas such as suitable frontier molecular orbital (FMO) energies to match oligo(thienylenevinylene) derivatives and improved charge transfer properties. The calculated results reveal that the substituents slightly affect the distribution patterns of FMOs for PDI-BI. The electron withdrawing group substituents decrease the FMO energies of PDI-BI, and the electron donating group substituents slightly affect the FMO energies of PDI-BI. The di-electron withdrawing group substituents can tune the FMOs of PDI-BI to be more suitable for the oligo(thienylenevinylene) derivatives. The electron withdrawing group substituents result in red shifts of absorption spectra and electron donating group substituents result in blue shifts for PDI-BI. The -CN substituent can improve the electron transport properties of PDI-BI. The -CH₃ group in different positions slightly affects the electron transport properties of PDI-BI.
authors.affiliation: College of Resource and Environmental Science, Jilin Agricultural University, Changchun 130118, China. lvxiaoli66@126.com.
authors.forename: Xiaoli
authors.initials: X
authors.lastname: Lv
authors.affiliation: College of Resource and Environmental Science, Jilin Agricultural University, Changchun 130118, China. lizhuoxin6706@sina.com.
authors.forename: Zhuoxin
authors.initials: Z
authors.lastname: Li
authors.affiliation: College of Resource and Environmental Science, Jilin Agricultural University, Changchun 130118, China. lsy3153204@126.com.
authors.forename: Songyang
authors.initials: S
authors.lastname: Li
authors.affiliation: College of Resource and Environmental Science, Jilin Agricultural University, Changchun 130118, China. Luangy1969@163.com.
authors.forename: Guoyou
authors.initials: G
authors.lastname: Luan
authors.affiliation: College of Resource and Environmental Science, Jilin Agricultural University, Changchun 130118, China. dadongliang@126.com.
authors.forename: Dadong
authors.initials: D
authors.lastname: Liang
authors.affiliation: College of Resource and Environmental Science, Jilin Agricultural University, Changchun 130118, China. tangshanshan81@163.com.
authors.forename: Shanshan
authors.initials: S
authors.lastname: Tang
authors.affiliation: College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, China. ruifajin@163.com.
authors.forename: Ruifa
authors.initials: R
authors.lastname: Jin
mesh_terms: D003198:Computer Simulation; D007094:Imides / Q000737:chemistry*; D010569:Perylene / Q000031:analogs & derivatives* / Q000737:chemistry; D012993:Solar Energy
chemical_list: D007094:Imides; C521332:perylenediimide; D010569:Perylene
keywords: charge transport property; frontier molecular orbitals; optical properties; organic solar cells; perylene diimide derivatives