Modelling of the ferroelectric and energy storage properties of PbZr1-xTixO3 thin films using Monte Carlo simulation

M. Ait Tamerd , B. Abraime (1) , O. El Rhazouani , A. Lahmar (2) , M. El Marssi (2) , M. Hamedoun (3) , A. Benyoussef (4) , A. El Kenz (1)

1 UM5 - Université Mohammed V de Rabat [Agdal]
2 LPMC - Laboratoire de Physique de la Matière Condensée - UR UPJV 2081
3 MAScIR Foundation
4 LMPHE

A Monte Carlo model was developed to study the ferroelectric and energy storage properties of PbZr1-xTixO3 (PZT). The proposed model aims to calculate the exchange coupling constants in ferroelectric PbZr1-xTixO3 thin films system, useful for Monte Carlo simulation within metropolis algorithm. Thus, the effect of temperature on the ferroelectric properties of the PZT thin films, such as, hysteresis loops, polarization and coercive field were investigated. Moreover, the phase diagram as a function of x values of T-i in PbZr1-xTixO3 was studied. The obtained P-E hysteresis loops permitted to predicte the energy storage properties of the studied system. A maximum of the recoverable energy density of 13.93 J cm(-3) was obtained with the energy density efficiency of 79% for x = 0. The obtained results are in good agreement with the reported experimental data for the same material.

Domaines: Matière Condensée [cond-mat]

M. Ait Tamerd, B. Abraime, O. El Rhazouani, A. Lahmar, M. El Marssi, et al.. Modelling of the ferroelectric and energy storage properties of PbZr1-xTixO3 thin films using Monte Carlo simulation. Materials Research Express, 2019, 6 (12), ⟨10.1088/2053-1591/ab625f⟩. ⟨hal-03627562⟩