Subjects: Chemistry >> Physical Chemistry submitted time 2017-11-05 Cooperative journals: 《结构化学》
Abstract： In this work, the photovoltaic properties of BFBPD-PC61BM system as a promising high-performance organic solar cell (OSC) were theoretically investigated by means of quantum chemistry and molecular dynamics calculations coupled with the incoherent charge-hopping model. Moreover, the hole carrier mobility of BFBPD thin-film was also estimated with the aid of an amorphous cell including 100 BFBPD molecules. Results revealed that the BFBPD-PC61BM system possesses a middle-sized open-circuit voltage of 0.70 V, large short-circuit current density of 17.26 mA·cm-2, high fill factor of 0.846, and power conversion efficiency of 10%. With the Marcus model, in the BFBPD-PC61BM interface, the exciton-dissociation rate, kdis, was predicted to be 2.684×1013 s-1, which is as 3～5 orders of magnitude large as the decay (radiative and non-radiative) one (108～1010 s-1), indicating a high exciton-dissociation efficiency of 100% in the BFBPD-PC61BM interface. Furthermore, by the molecular dynamics simulation, the hole mobility of BFBPD thin-film was predicted to be as high as 1.265×10-2 cm2·V-1·s-1, which can be attributed to its dense packing in solid state.
Subjects: Chemistry >> Physical Chemistry submitted time 2017-11-05 Cooperative journals: 《结构化学》
Abstract： Four new coordination compounds, [Zn(bppc)2(H2O)2]·3H2O (1), [Zn2(bppc)2(m-bdc)(H2O)4]·7H2O (2), [Zn(bppc)2(H2O)2]n·n(m-Hbdc)·n(H2O) (3), [Zn2(bppc)(btc)(H2O)3]n·5nH2O (4) (Hbppc = 2,6-bis(pyrazin-2-yl)pyridine-4-carboxylate, H2(m-bdc) = 1,3-benzenedicarboxylic acid, H3btc = 1,3,5-benzene-tricarboxylic acid), have been hydrothermally synthesized and structurally characterized. Compound 1 shows a mononuclear structure and 2 shows a dinuclear structure. Compound 3 is a one-dimensional chain structure, which is extended into a 3D supramolecular network by intermolecular hydrogen interactions. In 4, a 1D loop-like chain is connected by (btc)3- anions to generate a 2D layer structure. The structure differences of 1～4 show that the pH and aromatic acid as auxiliary ligand have important influence on the final structures.[1]Additionally, the luminescent properties of 1～4 have been investigated with fluorescent spectra in the solid state, and 1～4 display a strong fluorescent emission at room temperature and have potential applications as fluorescent-emitting materials.
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