Semiconductor
Behavior of a Three-Dimensional Strontium-Based Metal–Organic
Framework
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Abstract
The self-assembly of a three-dimensional
strontium-based metal–organic framework [Sr(Hbtc)(H<sub>2</sub>O)]<sub><i>n</i></sub> (<b>1</b>) was achieved through
the reaction of Sr(NO<sub>3</sub>)<sub>2</sub> with a 1,2,4-benzenetricarboxylic
acid (1,2,4-H<sub>3</sub>btc) 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 <b>1</b> 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 <b>1</b> 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