The effects of Ba doping on structural, electronic and optical properties of crystalline
wurtzite-ZnO were analyzed by DFT/B3LYP calculations. The substitution of Zn atoms
causes an increase of lattice parameters and small variation of unit cell angles. Likewise,
the doping changes the optical properties, reducing the band-gap by 0.2 eV and modifying
the associated wavelength to the visible spectrum range. In electronic properties, the
number of charge carriers for pure and doped materials were also evaluated and it was verified for both materials
that the number of electrons are higher than holes; therefore, the doping does not change the ZnO electronic
nature, an n-type semiconductor. After the doping process, the ferroelectric properties monitored
through the ionic bond character, dielectric constants and polarizability show a good improvement.
Keywords: Computer modelling and simulation, electronic structure, oxides, semiconductors, ferroelectricity.
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