title: Photoluminescence, semiconductive properties and theoretical calculation of a novel bismuth biimidazole compound.
abstract: A novel bismuth biimidazole compound, [(BiCl4)-(μ2-Cl)2-(BiCl4)][(CH3)4-2,2'-biimidazole]2(1) with the (CH3)4-2,2'-biimidazole moiety generated in situ, was successfully prepared under hydrothermal conditions and structurally characterized using a single-crystal X-ray diffraction technique. Compound 1 is characteristic of an isolated structure, consisting of [(BiCl4)-(μ2-Cl)2-(BiCl4)] and (CH3)4-2,2'-biimidazole moieties. Solid-state photoluminescence measurement reveals that it shows a strong emission in the blue region. Time-dependent density functional theory studies show that this emission is ascribed to metal-to-ligand charge transfer. The solid-state diffuse reflectance spectrum reveals the existence of an optical band gap of 2.09 eV, indicating that it is a semiconductor.
authors.affiliation: Institute of Applied Chemistry, Jinggangshan University, Ji'an, Jiangxi, China.
authors.forename: Ding-Wa
authors.initials: DW
authors.lastname: Zhang
authors.affiliation: Institute of Applied Chemistry, Jinggangshan University, Ji'an, Jiangxi, China.|Key Laboratory of Jiangxi Province for Persistent Pollutants Control and Resources Recycle, Nanchang Hangkong University, Nanchang, Jiangxi, China.|State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Fuzhou, Fujian, China.
authors.forename: Wen-Tong
authors.initials: WT
authors.lastname: Chen
authors.affiliation: Institute of Applied Chemistry, Jinggangshan University, Ji'an, Jiangxi, China.
authors.forename: Yin-Feng
authors.initials: YF
authors.lastname: Wang
mesh_terms: D001729:Bismuth / Q000737:chemistry*; D007093:Imidazoles / Q000737:chemistry*; D049449:Luminescence; D055668:Photochemical Processes; D011789:Quantum Theory; D012666:Semiconductors; D013696:Temperature; D013997:Time Factors
chemical_list: D007093:Imidazoles; C065541:2,2'-biimidazole; D001729:Bismuth
keywords: MLCT; TDDFT; bismuth; photoluminescence; semiconductor