TY  - JOUR
AU  - Hizhnyi, Yu.
AU  - Zatovsky, I.
AU  - Nedilko, S.
AU  - Boiko, R.
AU  - Li, Junzhi
AU  - Han, Wei
AU  - Klyui, N. I.
TI  - Origin of luminescence in ZnMoO<sub>4</sub> crystals: Insights from spectroscopic studies and electronic structure calculations
JO  - Journal of luminescence
VL  - 211
SN  - 0022-2313
CY  - New York, NY [u.a.]
PB  - Elsevier
M1  - PUBDB-2019-02135
SP  - 127 - 137
PY  - 2019
N1  - © Elsevier B.V.; Final published version in progress; Post referee fulltext in progress; Embargo 12 months from publication
AB  - A set of ZnMoO<sub>4</sub> polycrystalline samples was synthesized by solid state reaction method and characterized by XRD structural analysis, ICP elemental analysis, SEM-EDX analysis, UV–Vis diffuse reflectance spectroscopy. The photoluminescence (PL) properties of ZnMoO<sub>4</sub> samples were studied in 8–300 K temperature range with use of synchrotron radiation as an excitation source. The geometry-optimized electronic structure calculations of perfect and defective ZnMoO<sub>4</sub> crystals were carried out by the DFT-based band-structure methods, plane-wave pseudo-potential (CASTEP program package) and FP-LAPW (Wien2k package). A number of point defects which can influence the luminescence properties of ZnMoO<sub>4</sub> was considered in calculations, namely the oxygen vacancy V<sub>o</sub>, compensated vacancies V<sub>o</sub> + V<sub>Zn</sub>, tungsten impurity W<sub>Mo</sub> and the MoO<sub>3</sub>-deficient phase Zn<sub>3</sub>Mo<sub>2</sub>O<sub>9</sub>. Comparative analysis of experimental data and calculation results allowed explanation of the origin of the red and blue-green luminescence emission bands of ZnMoO<sub>4</sub> as well as formation of their excitation spectra. It is assumed that the green component of ZnMoO<sub>4</sub> luminescence emission, like in other molybdates of M<sup>II</sup>MoO<sub>4</sub> family (M<sup>II</sup> = Ca, Sr, Cd, Pb) originates from radiative annihilation of excitons self-trapped on regular MoO<sub>4</sub> groups. The Red component of ZnMoO<sub>4</sub> emission has a defect-related origin and it originates from radiative transitions in MoO<sub>4</sub> groups located near oxygen vacancies.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000467047000020
DO  - DOI:10.1016/j.jlumin.2019.03.031
UR  - https://bib-pubdb1.desy.de/record/422002
ER  -