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

TL;DR

This study uses theoretical modeling to explore how spontaneous polarization, interface composition, and light polarization affect the photovoltaic efficiency of BiFeO3-based solar cells, providing insights into optimizing their performance.

Contribution

It investigates the influence of polarization, interface ions, and light polarization on BiFeO3 solar cells using density functional theory and Green's function methods, revealing key factors for efficiency.

Findings

Photocurrent depends on suitable band gap, not spontaneous polarization.

Bi ion terminated interfaces yield higher photocurrent.

Perpendicular polarized light enhances photocurrent significantly.

Abstract

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 Bi ions terminated interface than in the case of Fe ion or O ion 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.