@article{oai:nagoya.repo.nii.ac.jp:00025690,
 author = {Onoe, Jun and Watanabe, Shinta and Kato, Shiro and Nakaya, Masato and Bucher, Jean-Pierre},
 issue = {21},
 journal = {The Journal of Chemical Physics},
 month = {Dec},
 note = {We have examined the structural, electronic, and optical properties of zinc-octaethylporphyrin [Zn(OEP)]/C60 co-deposited films to elucidate the donor (D)–acceptor (A) interactions at the D/A interface of heterojunction organic solar cells (OSCs), using Fourier-transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), ultraviolet-visible (UV–vis) spectroscopy, and photoluminescence (PL) spectroscopy in combination with first-principles and semi-empirical calculations. The FT-IR and XRD results indicated that Zn(OEP) and C60 were mixed with each other at the molecular level in the co-deposited film. The theoretical calculations suggested that in the interfacial region, it is energetically preferable for the C60 molecule to face the center of the planar structure of Zn(OEP) at a distance of 2.8 Å rather than the edge of the structure at a distance of 5.0 Å. After consideration of the C60 solvent effects, this coordination model for C60–Zn(OEP) adequately explained the line shift of the UV–vis peaks with respect to the proportion of C60 in the co-deposited films. A comparison of the energy level diagrams of Zn(OEP) before and after the interaction with C60 revealed that the LUMO, HOMO, and HOMO-1 were significantly affected by the interaction with C60. In particular, the HOMO-1 wave function became spread over a portion of C60, although the charge transfer between Zn(OEP) and C60 was almost negligible. Since no PL peaks (S1 → S0) from the excited Soret band of Zn(OEP) were observed for the Zn(OEP)/C60 co-deposited films, the D/A mixing layers played a crucial role in completely dissolving the photogenerated excitons to electrons-hole pairs that cause the short-circuit current, which is relevant to improving the energy conversion efficiency of OSCs., ファイル公開：2018-12-07},
 title = {Spectroscopic and theoretical studies on the structural, electronic, and optical properties of zinc octaethylporphyrin/C60 co-deposited films},
 volume = {147},
 year = {2017}
}