Role of composition and structure on the properties of metal/multifunctional ceramic interfaces

Abstract

The formation of intermetallic secondary phases, such as Pt3Pb, has been observed experimentally at PbTiO3/Pt and Pb(Zr,Ti)O3/Pt, or PZT/Pt, interfaces. Density functional theory calculations are used here to calculate the work of adhesion of these interfacial systems with and without the secondary intermetallic phase. The charge density maps of the interfaces reveal the electronic interactions at the interface and the impact of the secondary phase. In addition, Bader charge analysis provides a quantitative assessment of electron transfer from the perovskites to the Pt. Analysis of the band diagrams indicates an increase of the potential barrier associated with electron transfer due to the formation of the Pt3Pb at PZT/Pt interfaces.

Interfacial phenomena in nanocapacitors with multifunctional oxides

“…Thus, it is energetically advantageous to form a Pt/PZT interface, although, the Pt/PZT BO 2 system is 94.5 meV/Å 2 more stable than Pt/PZT AO . The values of the binding energy density are in good agreement with previous ab initio calculations of similar Pt/PZT interfaces calculated with open-circuit boundary conditions [6].…”

“…Stable ferroelectric phases in nanometer-thick films are of great interest for ultra-high density and ferroelectric field effect transistors (FeFETs), thus, the properties of ferroelectrics in ultrathin films has been under intense theoretical and experimental investigation [1][2][3][4][5][6][7][8][9][10].…”

“…PZT has found a wide range of applications in piezoelectric sensors, actuators, and non-volatile memories, where the interface between the metal electrode and a functional oxide plays an important role in the performance of the device [5][6][7][8][9][10][13][14][15], For thin PZT films, in particular, the cycling stability, the imprint performance and the leakage current strongly depend on the interfaces between electrode material and ferroelectric film [6,[14][15][16].…”