Electronic structure and optical properties of ZnX (X=O, S, Se, Te)

Details Electronic structure and optical properties of ZnX (X=O, S, Se, Te) Electronic structure and optical properties of ZnX (X=O, S, Se, Te)

2007-05-17

arxiv.org/abs/0705.2550v1

Phys. Rev. B, 75, 155104 (2007)

Physics

Condensed Matter

Soft Condensed Matter

17 pages, 10 figures

Scientific paper

10.1103/PhysRevB.75.155104

Electronic band structure and optical properties of zinc monochalcogenides with zinc-blende- and wurtzite-type structures were studied using the ab initio density functional method within the LDA, GGA, and LDA+U approaches. Calculations of the optical spectra have been performed for the energy range 0-20 eV, with and without including spin-orbit coupling. Reflectivity, absorption and extinction coefficients, and refractive index have been computed from the imaginary part of the dielectric function using the Kramers--Kronig transformations. A rigid shift of the calculated optical spectra is found to provide a good first approximation to reproduce experimental observations for almost all the zinc monochalcogenide phases considered. By inspection of the calculated and experimentally determined band-gap values for the zinc monochalcogenide series, the band gap of ZnO with zinc-blende structure has been estimated.

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