Abstract
We investigate the role of Fe in the electronic structure of ferroelectric LiNbO3by density-functional theory calculations. We show that Fe2+on the Li site (Fe2+Li) features a displacement opposite to the direction of spontaneous polarization and acts as a trigger for the bulk photovoltaic (PV) effect. In contrast to Fe3+on the Li site that forms the defect states (1e,a, and 2e) below the conduction band minimum, the reduction from Fe3+to Fe2+accompanied by a lattice relaxation markedly lowers only theastate (dz2) owing to a strong orbital hybridization with Nb-4d. Theastate ofFe2+Liprovides the highest electron-occupied defect state in the middle of the band gap. A reduction treatment of Fe-LN is expected to increase the concentration of Fe2+and therefore to enhance the PV effect under visible light illumination.
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