1. Semiconducting ferroelectric perovskites with intermediate bands via B-site Bi5+ doping.
- Author
-
Lai Jiang, Grinberg, Ilya, Fenggong Wang, Young, Steve M., Davies, Peter K., and Rappe, Andrew M.
- Subjects
- *
PEROVSKITE , *ELECTRIC properties , *CONDUCTION bands , *VALENCE bands , *FERROELECTRIC crystals , *DENSITY functional theory , *PSEUDOPOTENTIAL method , *FERROELECTRIC materials , *SOLAR energy - Abstract
We propose B-site Bi5+-doped ferroelectric perovskite materials as suitable candidates for the bulk photovoltaic effect and related solar applications. The low-lying 6s empty states of the electronegative Bi atom produce empty bands in the energy gap of the parent materials, effectively lowering the band gap by 1-2 eV, depending on the composition of the ferroelectric end member and the concentration of Bi5+ in the solid solution. The polarization decreases but survives upon doping, which enables the "shift-current" mechanism for photocurrent generation, while the decreased band gap allows absorption of much of the visible spectrum. The magnitude of shift-current response is calculated for 0.75Pb2InNbO6-0.25Ba2InBiO6 (PIN-BIB) and 0.75Pb2ScNbO6-0.25Ba2ScNbO6 (PSN-BSB) and is predicted to exceed the visible-light bulk photovoltaic response of all previously reported materials, including BiFeO3. Furthermore, the existence of their intermediate bands and multiple band gaps, combined with Fermi-level tuning by A-site co-doping, also allows for their potential application in traditional p - n junction-based solar cells as broad-spectrum photoabsorbers. [ABSTRACT FROM AUTHOR]
- Published
- 2014
- Full Text
- View/download PDF