In this paper, we report a detailed structural and electronic characterization of PbMoO4 crystals by using a
conventional hydrothermal (CH) method. The samples were characterized by X-ray diffraction (XRD), Fourier transform
Raman (FT-Raman), field-emission gun scanning electron microscopy (FEG-SEM) and photoluminescence (PL)
measurements. In addition, first-principles quantum mechanical calculations based on the density functional theory were
employed in order to understand the band structure and density of states for the PbMoO4. Analysis of both theoretical and
experimental results allows to rationalize the role of order-disorder effects in the observed green PL emissions in these
Keywords: DFT calculations, hydrothermal synthesis, lead molybdate, photoluminescence.
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