Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1206, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2020.127776
Keywords
semiconductors; phase transitions; Raman spectroscopy
Categories
Funding
- MCTIC/CNPq [28/2018, 426995/2018-0, 12/2017, 309510/2017-1]
- FUNCAP/Edital [03/2019, DEP-0164-00350.01.00/19]
- FUNCAP/CNPq [PRONEX PR2-011-00006.01-00/15]
- FAPEPI/MCT/CNPq/CT - INFRA [010/2009]
- CNPq
- FUNCAP
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This report presents the results of experimental and theoretical Raman and infrared vibrational spectroscopic studies on the triclinic phase of zinc molybdate ci-ZnMoO4 polycrystals. The assignments of the Raman and infrared modes were predicted using first-principle calculation through density functional perturbation theory (DFPT). Additionally, a theoretical study of the electronic properties of ZnMoO4 in relation to both the band structure and the associated projected density of states (PDOS) was performed by using first-principle calculations under the local density approximation (LDA). The ZnMoO4 presents an indirect band-gap from the gamma point on the valence band to the Y point on the conduction band. The calculated electronic gap is in line with the well-known trend of DFT-LDA underestimation of band gap, confirming that the ZnMoO4 crystal is a semiconductor compound with an indirect band-gap of about 3.35 eV. (C) 2020 Elsevier B.V. All rights reserved.
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