Abstract
It has been debated for a decade whether the photovoltage in BiFeO$_3$
originates in a bulk photovoltaic effect, a ferroelectric domain-wall effect,
or a combination of both. In order to elucidate the role of ferroelectric
domain walls for the photovoltaic effect in BiFeO$_3$, we calculated the
photovoltage of a single ferroelectric domain wall stemming from
photo-generated electron-hole pairs residing at the ferroelectric domain wall,
using first-principles calculations based on density-functional theory. We find
that at the ferroelectric domain walls the electron-hole pairs form an electric
dipole layer resulting in a saw-tooth shaped electronic potential, hence
creating a domain-wall driven voltage upon illumination. This domain-wall
driven photovoltage in BiFeO$_3$ is smaller than the experimentally measured
photovoltage for light intensities up to several tens of mW/cm$^2$, indicating
that bulk effects, not domain-wall effects, dominate the photovoltaic effect in
BiFeO$_3$ in this intensity range.
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