Article,
Temperature dependence Raman spectroscopy and DFT calculations of Bi-2(MoO4)(3)
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, (2020)
DOI: 10.1016/j.saa.2019.117340
Abstract
This work reports a theoretical and experimental study on the electronic
and vibrational properties of Bi-2(MoO4)(3). First-principle
calculations were applied to increase the understanding on the
properties of the chemical composition through the energy bands. The
conduction band minimum (CBM) is found at the high symmetric G-point,
while the valence-band maximum (VBM) is located between the Z and the
G-points. Therefore, these facts confirm that the Bi-2(MoO4)(3) crystal
is a semiconductor compound with an indirect band-gap of about 2.1 eV.
Moreover, lattice dynamic properties were calculated using density
functional perturbation theory (DFPT) in order to assign the
experimental Raman bands. In addition, we performed
temperature-dependent Raman spectroscopic studies in the Bi-2(MoO4)(3)
crystals to obtain information on structural changes induced by effects
of the temperature change. From the changes observed in the Raman
spectra phase transitions at similar to 668 and 833 K were inferred,
with the last one possibly related to the disorder due to the heating
process. (c) 2019 Elsevier B.V. All rights reserved.
