Xue-Hai Ju

Learn More
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)
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)
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)
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)
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)
  • 1