Reaction of PC₆₁BM Film with Potassium

Abstract

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.

Electronic states and molecular orientation of ITIC film

“…The measured UPS spectrum of the spin coated PC 61 BM film was unexpectedly the same as that of the PC 61 BM film prepared by vacuum deposition. [29] The O 1s signal was not observed in the XPS spectrum of the P3HT sample. So the ITIC samples of this work were very clean, and the measured spectra are of high quality.…”

Ni@Ru and NiCo@Ru Core–Shell Hexagonal Nanosandwiches with a Compositionally Tunable Core and a Regioselectively Grown Shell

“…Hence, this type of nanoparticle structural motif is currently generating a strong research interest. [25][26][27][28][29][30] For the development of high-performance electrochemical water splitting cells, the design of highly active and durable electrocatalysts for the oxygen evolution reaction (OER) represents one of the most important challenges, as the intrinsically sluggish nature of OER kinetics can deteriorate overall cell performances. [31][32][33][34][35][36][37] Ru-and Ir-based catalysts have demonstrated promising electrocatalytic activity for the OER, yet these precious metal catalysts are expensive and scarce.…”

Interaction between the Non-Fullerene Acceptor ITIC and Potassium

“…We adopted the Perdew–Burke–Ernzerhof (PBE)-generalized gradient approximation functional 32 and the double numerical basis sets plus polarization function (DNP) in the calculations. The PBE functional and the DNP basis set have been adopted in the study of K–PC 61 BM interaction, 22 which generated results coinciding excellently with PES spectra. The convergence criteria for the structural optimization are 10 –6 Ha on the energy, 10 –4 Ha/Å on the gradient, and 10 –3 Å on the displacement.…”

“…For example, K atoms donate electrons to CuPc . K and Ca atoms not only donate electrons to PC 61 BM but also degrade the structure of this molecule. − The molecular structures of P3HT and MEH-CN-PPV can also be degraded by some reactive metals. − …”