Change of crystal structures and optical properties for ZnO under pressure

Abstract

Abstract:

Based on the density function theory, the effect of pressures to ZnO on structures and optical properties are studied by adopting the plane wave ultrasoft pseudopotential technique. The electronic structures are optimized by using the first-principle under different pressures. And dielectric function, complex refractive index , absorption coefficient and reflectivity for ZnO are calculated and analiysed at 0,2,4,…12GPa.The results indicate that the lattice constants and cell volume become smaller, the internal parameter increased, Zn-O bond becomes shorter, the covalency enhanced and the band gap becomes wider with the increase of pressure. The spectra graphs demonstrate that pressures have little effect on optical properties in low energy region, but all the optical properties spectras have obvious blue shift with the increase of pressures in high energy region.

Key words: materials, ZnO, first-principles, optical property, modulation

HU Zhixiang WU Yuxi GU Shulin LI Teng QU Licheng. Change of crystal structures and optical properties for ZnO under pressure[J]. J4, 2010, 27(5): 613-619.

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