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Dye-sensitized solar cells are currently under intense academic and industrial investigation, owing to their great potential to serve as a low-cost alternative to existing photovoltaic technologies. This paper puts forward a method, which adopts heterocyclic substituted triarylamine units as electronic donor moieties, to design triarylamine dyes for(More)
We have calculated the heats of formation (HOFs) for a series of polyazidocubanes by using the density functional theory (DFT), Hartree-Fock, and MP2 methods with 6-31G* basis set as well as semiempirical methods. The cubane skeleton was chosen for a reference compound, that is, the cubane skeleton was not broken in the process of designing isodesmic(More)
Density functional theory (DFT) method has been employed to study the geometric and electronic structures of a series of four-membered ring compounds at the B3LYP/6-311G** and the B3P86/6-311G** levels. In the isodesmic reactions designed for the computation of heats of formation (HOFs), 3,3-dimethyl-oxetane, azetidine, and cyclobutane were chosen as(More)
Density functional computations were performed on two tetracoordinated Ni(II) complexes as high nitrogen content energetic materials (1: dinickel bishydrazine ter[(1H-Tetrazol-3-yl)methan-3yl]-1H-tetrazole and 2: dinickel tetraazide ter[(1H-Tetrazol-3-yl)methan-3yl]-1H-tetrazolate). The geometrical structures, relative stabilities and sensitivities, and(More)
Dye-sensitized solar cells (DSSCs) are currently under intense academic and industrial investigations, because of their environmentally-friendly, efficient, and low-cost features. The photosensitizer plays a key role in determining DSSCs' performance. The 4,4'-di(2-thienyl)triphenylamine moiety, included in dye TTC102, has been demonstrated before as a(More)
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