Experimental and theoretical study of Gd2O3 added pseudo-tetragonal Bi3TaTiO9-based ceramics for ferroelectric, electric and high-temperature piezoelectric applications

Abstract

The present global energy crisis, along with the development of modern technologies, has compelled the scientists to search for smart materials, which possess the multifunctional properties simultaneously. Among such materials, bismuth-layered structure ferroelectrics (BLSFs) containing a perovskite structure have demonstrated the tendency to play a vital role. Herein, we report an engineered Gd2O3 added Bi3TiTa0·5Nb0·5O9 (BTTN) based material with composition Bi3TiTa0·5Nb0·5O9:xwt%Gd2O3 (BTTN:xGd) with x = 0–0.20 ceramics to investigate the ferroelectric, electric, piezoelectric and dielectric properties of the material. Highly dense (relative density of ∼96%) BTTN:0.15Gd has shown the best merits among all other compositions with improved remnant polarization (Pr ∼ 7.86 μC/cm2), energy conversion efficiency (ƞ) of ∼63.48%, resistance of ∼2.2 × 1010 Ω and high piezoelectric co-efficient (d33 ∼ 25 pC/N) at room temperature, which are much improved than pure BTTO or BTTN ceramics. Nonetheless, ceramic has shown the stable resistivity of ∼104 Ω at 500 °C, with a stable d33 value of 22 pC/N (just 12% drop) after annealing at 600 °C. The ferroelectric to paraelectric phase transition of ceramic with the highest dielectric constant is reported at Curie temperature (TC) of 859 °C. Additionally, Density-Functional-Theory (DFT) and Density-Functional-Perturbation-Theory (DFPT) measurements are performed by employing generalized gradient approximation using the Quantum-ESPRESSO code. Structural, ferroelectric and electronic properties of BTTO, BTTN and Gd-added BTTN compounds are investigated. The calculated formation energies confirmed the thermodynamic stability of pseudo-tetragonal Gd-added BTTN compounds. Using the Berry-phase approach for piezoelectric materials, the calculated maximum polarization is 54.00 μC/cm2, which is in agreement with values obtained experimentally. Mentioned outcomes of the material clearly represent the potential of the BTTN:0.15Gd ceramic for the utilization in high-temperature piezoelectric devices.