Abstract
The integration of ferroelectrics and organic polymer has been showing potential in the dielectric energy storage application. To explore the interfacial interaction mechanism of PVDF-HFP/BaTiO 3 nanocomposites, first-principles calculations were performed. Significant charge transfer and redistribution were observed at PVDF-HFP/BaTiO 3 interfaces. BaO-terminated BaTiO 3 /PVDF interface (Interface-I) showed large Ti ionic displacement along the direction vertical to interfaces, while TiO 2 -terminated BaTiO 3 /PVDF interface (interface-II) showed large Ti ionic displacement along the direction parallel to interfaces. The interfacial polarization of Interface-I along the direction vertical to the interface is higher than that of interface-II, while the interfacial polarization of interface-II along the direction parallel to the interface is higher than that of interface-I. The formation mechanism of the interfacial interaction of BaTiO 3 /PVDF-HFP interfaces is analyzed. From analysis of density of states, the appearance of PVDF-HFP at the interfaces induced the hybridization among Ti 3d, O 2p, C 2p and F 2p orbitals at the interface, which increased the bandgap on the topmost layer, clarifying the formation mechanism of the interface reconstruction, charge distribution, ionic displacement and interfacial polarization.
| Original language | English |
|---|---|
| Pages (from-to) | 136-145 |
| Number of pages | 10 |
| Journal | Materials Today Energy |
| Volume | 12 |
| DOIs | |
| State | Published - Jun 2019 |
| Externally published | Yes |
Keywords
- Energy storage materials
- Hybrid materials
- Interfaces
- Perovskite phases
- Polymers
