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

Abstract

First-principles calculations for pristine neutral ferroelectric domain walls in BiFeO${}_3$ reveal that excess electrons are selectively trapped by the domain walls, while holes are only weakly attracted. Such trapped excess electrons may be responsible for the thermally activated electrical conductivity at domain walls observed in experiments. In the case of a periodic array of domain walls, the trapped excess electrons create a zigzag potential, whose amplitude depends on the electron concentration in the material and the domain-wall distance. The potential is asymmetric for 71° and 109° domain walls. This could modify the open-circuit voltage in a solar cell and hence influence the photoelectric effect in BiFeO${}_3$.

References in corpus (6)

• Ab initio study of ferroelectric domain walls in PbTiO3
• Domain walls of ferroelectric BaTiO3 within the Ginzburg-Landau-Devonshire phenomenological model
• First-principles study of ferroelectric domain walls in multiferroic bismuth ferrite
• Domain walls in a perovskite oxide with two primary structural order parameters: first-principles study of BiFeO${}_3$
• Anisotropic conductivity of uncharged domain walls in BiFeO3
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Cited by in corpus (5)

• Large Hall electron mobilities in head-to-head BaTiO${}_3$-domain walls
• Erratum: Photovoltage from ferroelectric domain walls in BiFeO${}_3$
• Optical signatures of defects in BiFeO${}_3$
• Energy profile and hopping barriers for small electron polarons at ferroelectric domain walls in bismuth ferrite from first principles
• Transition between large and small electron polaron at neutral ferroelectric domain walls in BiFeO${}_3$