Journal
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume 249, Issue 6, Pages 1264-1270Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201147484
Keywords
boehmites; DFT calculations; hydrothermal synthesis; optical properties
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Funding
- Council of the University of Tabriz, Iran
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Boehmite nanoparticles (?-AlOOH) have been successfully synthesized by the hydrothermal method at 180?degrees C using aluminum nitrate, Al(NO3)3.9H2O, as the aluminum source and sodium metaborate, NaBO2.4H2O, as controlling agent. The size and morphology of boehmite nanoparticles could be controlled by adjusting the pH value of the reaction mixture. The resulting products were characterized by X-ray diffraction (XRD), Fourier transform-infrared spectra (FT-IR), scanning electron microscopy (SEM), UVVis spectra, and photoluminescence spectra. The electronic band structure along with density of states (DOS), obtained at the density functional theory (DFT) level indicates that ?-AlOOH has a direct energy bandgap of 4.51?eV. The optical properties, including the dielectric, absorption, reflectivity, and energy-loss spectra of the compound are calculated by the DFT method and analyzed based on the electronic structures.
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