Organic/Bismuth Iodides Hybrids: Structural Perturbation of Substitutes and Their Photocurrent Response Properties

Two new organic/bismuth halides hybrids, (Et(2)DABCO)(2)(Bi2I10) (1) and (Pr(2)DABCO)(2)(Bi2I10) (2) (Et(2)DABCO(2+) = N, N'-diethyl-1,4-diazabicyclo[2.2.2] octane, Pr(2)DABCO(2+) = N, N'-diproyl-1,4- diazabicyclo[2.2.2] octane) have been synthesized. Both hybrids contain (Bi2I10)(4-) halobismuthate dimers and (Et(2)DABCO)(2+)/(Pr(2)DABCO)(2+) cations, and C-H center dot center dot center dot I hydrogen bonds contribute to the structural extending from 0-D clusters to 2-D layer (for 1) and 3-D network (for 2). Theoretical calculations were conducted to reveal the perturbation effects of 1,4-diazabicyclo[2.2.2] octane substitutes on their structures. Their absorption spectra were investigated, and energy band gaps of 2.10/2.16 eV indicate their narrow-gap semiconductor natures. Their photocurrent response properties were also discussed.