Side chain directly participates in the solar absorption of fullerene derivative PC61BM

Xing, Xiu-Na; Chen, Guanghua; Du, Ying-Ying; Li, Wenjie; Li, Haiyang; Li, Hong-Nian; Li, Weiyin; Chen, Fuyi

doi:10.1016/j.cplett.2014.10.021

Cited by 2 publications

(3 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The valence state evolution with increasing K intercalation resembles that of K-intercalated C 60 film 25 because the electronic states near the HOMO and LUMO levels of PC 61 BM are derived from the C 60 cage. 24 Line 6 is somewhat like the literature spectrum of K 3 C 60 measured with hυ = 21.2 eV, 25,26 and thus the nominal stoichiometry of K 3.1 PC 61 BM estimated with the core level PES data is basically reliable. One difference between K-intercalated C 60 and PC 61 BM systems is that metallic phase (photoemission signal at the Fermi level) is not observed in Figure 2a.…”

Section: ■ Results and Discussionsupporting

confidence: 67%

“…Feature A corresponds to a bundle of five energy levels (HOMO–HOMO–4 in Figure b) split from the 5-fold degenerated HOMO (the highest occupied molecular orbital) of C 60 . Feature B contains 13 energy levels, nine from the C 60 cage and four from the phenyl-butyric-acid-methyl-ester side tail with some extent of hybridization between them . Upon K intercalation new features (labeled with C) emerge in the former gap region (between the Fermi level and ∼2.0 eV BE), indicating the electron transfer from K to PC 61 BM.…”

Section: Resultsmentioning

confidence: 99%

“…Feature B contains 13 energy levels, nine from the C 60 cage and four from the phenyl-butyric-acid-methyl-ester side tail with some extent of hybridization between them. 24 Upon K intercalation new features (labeled with C) emerge in the former gap region (between the Fermi level and ∼2.0 eV BE), indicating the electron transfer from K to PC 61 BM.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

See 2 more Smart Citations

Reaction of PC₆₁BM Film with Potassium

Chen

Bai

et al. 2017

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

We have studied the reaction of PC61BM ([6,6]-phenyl-C61-butyric acid methyl ester) film with K atoms using photoemission spectroscopy measurements and density functional theory calculations. It is found that the molecular structure of PC61BM keeps intact until the intercalation stage of K3PC61BM. This is because that the C60 cage of the molecule attracts the three first intercalated K atoms (per molecule) through the electron transfer from the K 4s states to the LUMO and LUMO+1 orbitals. The fourth intercalated K atom then detaches the methyl group and bonds with the two O atoms of the molecule. Additional K atoms can still bond with the molecule until the LUMO+2 orbital is filled, and the highest stoichiometry of K-intercalated PC61BM is K7–8PC61BM. The results indicate that the electrode interface of PC61BM-based devices is far from understood.

show abstract

Section: ■ Results and Discussionsupporting

confidence: 67%

Section: Resultsmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

See 1 more Smart Citation

Reaction of PC₆₁BM Film with Potassium

Chen

Bai

et al. 2017

J. Phys. Chem. C

Self Cite

View full text Add to dashboard Cite

show abstract

Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

Pal

Wen

Jun

et al. 2017

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

We present a systematic comparative density functional theory-density functional tight binding study of multiple derivatives of C60 and C70 with different addends, in molecular as well as solid state. In particular, effects due to fullerene size, type and number of addends, and of crystallinity on band structure, charge transport, and optical properties are investigated. These are important, in particular, for rational selection of fullerene derivatives as acceptor and electron transport layers in organic as well as planar inverted perovskite solar cells. We find that by the choice of type and number of addends, one can modulate the LUMO within 0.4 eV. Changes in the HOMO can reach 0.7 eV. Substituting C70 for C60 results in destabilization of the HOMO by about 0.1 eV for indene and quinodimethane addends and by a less significant amount for PCBM addends. The effect of C70-C60 substitution on the LUMO is of similar magnitude. A more significant change in HOMO-LUMO energy is seen for the aryl addends. On the other hand, all C70 based molecules have strong visible absorption. For most addends, the crystal packing leads to a stabilization of both the LUMO and HOMO by about ∼0.2 and ∼0.1 eV, respectively, vs. single molecules. When using bis-addends, it is also possible to enhance the visible absorption. Electron and hole transport rates are computed to vary vastly depending on the addends chosen; specifically, we compute that indene and quimodimethane addends can enhance charge transport rates while the aryl addend is predicted to result in substantially smaller mobilities of electrons and holes, vs. PCBM. Furthermore, the -CH and bisaddend addition can significantly enhance the charge transfer rates for the PCBM addend.

show abstract

Side chain directly participates in the solar absorption of fullerene derivative PC61BM

Cited by 2 publications

References 16 publications

Reaction of PC₆₁BM Film with Potassium

Reaction of PC₆₁BM Film with Potassium

Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

Contact Info

Product

Resources

About

Side chain directly participates in the solar absorption of fullerene derivative PC61BM

Cited by 2 publications

References 16 publications

Reaction of PC61BM Film with Potassium

Reaction of PC61BM Film with Potassium

Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

Contact Info

Product

Resources

About

Reaction of PC₆₁BM Film with Potassium

Reaction of PC₆₁BM Film with Potassium