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First-principles calculations for pristine neutral ferroelectric domain wallsin BiFeO$_3$ reveal that excess electrons are selectively trapped by the domainwalls, while holes are only weakly attracted. Such trapped excess electrons maybe responsible for the thermally activated electrical conductivity at domainwalls observed in experiments. In the case of a periodic array of domain walls,the trapped excess electrons create a zigzag potential, whose amplitude dependson the electron concentration in the material and the domain-wall distance. Thepotential is asymmetric for 71{\deg} and 109{\deg} domain walls. This couldmodify the open-circuit voltage in a solar cell and hence influence thephotoelectric effect in BiFeO$_3$.

Electron trapping by neutral pristine ferroelectric domain walls in BiFeO$_3$