Abstract
We investigate the photovoltaic currents as a function of light polarization angle for Fe-doped BaTiO3 ferroelectric single crystals to elucidate the photon energy hv (2.5–3.1 eV) dependence of the bulk photovoltaic tensor elements ( and ). The fitting analysis for the reduced sample in the Fe2+- and Fe3+-coexisting state reveals that and are reduced with decreasing hv while appears at hv above 2.8 eV. Density-functional theory calculations along with electronic structure analysis show that the relation arises from hole generation by a dominant charge transfer from oxygen atoms to Fe3+ whose transfer vector is normal to spontaneous polarization.
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