Electronic structure and luminescence mechanisms in ZnMoO4 crystals

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

Авторы: Spassky D.A., Vasil'ev A.N., Kamenskikh I.A., Mikhailin V.V., Savon A.E., Hizhnyi Yu A., Nedilko S.G., Lykov P.A.
Журнал: Journal of Physics Condensed Matter
Том: 23
Год издания: 2011
Издательство: IOP Publishing
Местоположение издательства: [Bristol, UK], England
Первая страница: 365501
DOI: 10.1088/0953-8984/23/36/365501
Аннотация: Calculations of the band structure, partial densities of states and optical spectra of permittivity, reflectivity and absorption of perfect ZnMoO4 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 ZnMoO4 is estimated as Eg = 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 MoO42-, whereas electronic states of Zn2+ 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.
Добавил в систему: Савон Александр Евгеньевич

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