Domain Wall Conduction in Calcium-Modified Lead Titanate for Polarization Tunable Photovoltaic Devices

Abstract

Summary: Ferroelectric domain wall (DW) conduction, confirmed in recent experiments, has attracted intense attention due to its promising applications in optoelectronic devices. Herein, we provide theoretical evidence of electric conduction in Pb0.8Ca0.2TiO3 (PCT) DWs. The separation of charge accumulation in DWs, corresponding to the electronic conduction-band minimum (CBM) and valence-band maximum (VBM), weakens the tendency for the electron-hole recombination, thereby providing more efficient channels for charge transfer. We fabricate PCT-based functional photovoltaic devices with polarization tunable charge transfer to exploit the combined conduction and ferroelectric properties of the DW. The photovoltaic performance of the devices can be regulated by the alternation of ferroelectric domains in PCT, caused by variation of the external poling. Our work broadens the applicability of DW conduction and may inspire the future design of high-performance materials in photovoltaic devices.

Keywords

• density functional theory
• domain walls conduction
• ferroelectric polarization
• charge transfer
• photovoltaic devices