Inorganic photovoltaic cells based on BiFeO3: spontaneous polarization, lattice matching, light polarization and their relationship to photovoltaic performance

Inorganic ferroelectric perovskite oxides are more stable than hybrid perovskites. However, their solar energy harvest efficiency is not so good. Here, by constructing a series of BiFeO3-based devices (solar cells), we investigated three factors that influence the photovoltaic performance, including spontaneous polarization, terminated ions species in the interface between BiFeO3 and the electrode, and polarized light irradiation. This work was carried out in the framework of density functional theory combined with non-equilibrium Green’s function theory under built-in electric field or finite bias. The results showed that 1) the photocurrent is larger only under a suitable electronic band gap rather than larger spontaneous polarization; 2) the photocurrent reaches the largest in Bi3+ ions terminated interface than in the case of Fe3+ or O2- with SrTiO3 electrode; 3) the photocurrent could be largely enhanced if the polarized direction of the monochromatic light is perpendicular to the spontaneous polarization direction. The results would deepen the understanding of some experimental results of BiFeO3-based solar cells.