J Phys Condens Matter. 2011 Sep 14;23(36):365501. doi: 10.1088/0953-8984/23/36/365501. Epub 2011 Aug 19.

Electronic structure and luminescence mechanisms in ZnMoO4 crystals.

Journal of physics. Condensed matter : an Institute of Physics journal

D A Spassky, A N Vasil'ev, I A Kamenskikh, V V Mikhailin, A E Savon, Yu A Hizhnyi, S G Nedilko, P A Lykov

PMID: 21857097 DOI: 10.1088/0953-8984/23/36/365501

Abstract

Calculations of the band structure, partial densities of states and optical spectra of permittivity, reflectivity and absorption of perfect ZnMoO(4) crystal were performed using the full-potential linear-augmented-plane-wave method. It is shown that the calculated reflectivity spectra reproduce the main features of corresponding experimental spectra in the fundamental absorption region. The bandgap value of ZnMoO(4) is estimated as E(g) = 4.3 eV. Peculiarities of luminescence excitation spectra corrected for near-surface losses and losses on reflectivity are discussed, taking into account the results of the calculations. It is found that the energy structure of the lower part of conduction band is manifested in the excitation spectra of the intrinsic luminescence. The excitation spectra in the region 4.3-8.0 eV are formed by band-to-band electronic transitions mainly within the molybdate groups MoO(4)(2-), whereas electronic states of Zn(2+) cations are not directly involved into the excitation processes. It is shown that the structure of the intrinsic luminescence excitation spectrum depends on the temperature and mechanisms of the structure modification are discussed.

Publication Types

• Journal Article
• Research Support, Non-U.S. Gov't