title: Semiconductor Behavior of a Three-Dimensional Strontium-Based Metal-Organic Framework.
abstract: The self-assembly of a three-dimensional strontium-based metal-organic framework [Sr(Hbtc)(H2O)]n (1) was achieved through the reaction of Sr(NO3)2 with a 1,2,4-benzenetricarboxylic acid (1,2,4-H3btc) ligand under hydrothermal conditions. This Sr-based metal-organic framework exhibits remarkable semiconducting behavior, as evidenced by theoretical calculations and experimental measurements. Temperature-dependent DC conductivity, near-room-temperature AC conductivity, diffuse reflection spectra, and photoluminescence spectra provide strong proof that compound 1 shows a band gap of 2.3 eV, which is comparable to that for other commonly available semiconducting materials (e.g., CdSe, CdTe, ZnTe, GaP, etc.). The optimized molecular structure and electronic properties (density of states and band gap energy) of 1 were calculated using density functional theory, and the results are consistent with experimental findings. This is the first report on the semiconducting properties of a strontium-based MOF, which will pave the way for further studies in semiconducting MOFs with interesting potential applications in optoelectronic devices.
authors.affiliation: Institute of Chemistry, Academia Sinica , Taipei 115, Taiwan.|Department of Physics, National Central University , Chung-Li 320, Taiwan.|Molecular Science and Technology, Taiwan International Graduate Program, Institute of Atomic and Molecular Science, Academia Sinica , Taipei 106, Taiwan.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Usman
authors.affiliation: Institute of Chemistry, Academia Sinica , Taipei 115, Taiwan.
authors.forename: Shruti
authors.initials: S
authors.lastname: Mendiratta
authors.affiliation: Department of Physics, National Central University , Chung-Li 320, Taiwan.|Molecular Science and Technology, Taiwan International Graduate Program, Institute of Atomic and Molecular Science, Academia Sinica , Taipei 106, Taiwan.|Center for Condensed Matter Sciences, National Taiwan University , Taipei 106, Taiwan.
authors.forename: Sainbileg
authors.initials: S
authors.lastname: Batjargal
authors.affiliation: Nano Science and Technology, Taiwan International Graduate Program, Academia Sinica , Taipei 106, Taiwan.|National Tsing Hua University, Hsinchu 300, Taiwan.|Department of Physics, National Taiwan University , Taipei 106, Taiwan.
authors.forename: Golam
authors.initials: G
authors.lastname: Haider
authors.affiliation: Center for Condensed Matter Sciences, National Taiwan University , Taipei 106, Taiwan.
authors.forename: Michitoshi
authors.initials: M
authors.lastname: Hayashi
authors.affiliation: Center for Condensed Matter Sciences, National Taiwan University , Taipei 106, Taiwan.
authors.forename: Narsinga
authors.initials: N
authors.lastname: Rao Gade
authors.affiliation: Department of Physics, National Taiwan University , Taipei 106, Taiwan.
authors.forename: Jenq-Wei
authors.initials: JW
authors.lastname: Chen
authors.affiliation: Department of Physics, National Taiwan University , Taipei 106, Taiwan.
authors.forename: Yang-Fang
authors.initials: YF
authors.lastname: Chen
authors.affiliation: Institute of Chemistry, Academia Sinica , Taipei 115, Taiwan.
authors.forename: Kuang-Lieh
authors.initials: KL
authors.lastname: Lu
keywords: bandgap; density functional theory; metal−organic framework; semiconductor; strontium