Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO3 thin films: First principle calculations and Monte Carlo study

Monte Carlo simulations and the full-potential linearized augmented plane wave (FP-LAPW) method in the framework of density functional theory (DFT) are applied to investigate the quantum efficiency, ferroelectric, and photovoltaic properties. We have used the generalized Perdew Burke Ernzerhof gradient approximation (PBE-GGA) as well as the Becke-Johnson modified exchange potential (TB-mBJ) to correct the gap's energy. The gap energy results of 2.5 eV obtained using mBJ are reasonable compared to the available experimental data (2.5 eV). The difference energy increment E between the magnetic configurations E-FM and E-AFM of Fe was calculated. The BiFeO3 possesses the insulating ground state and G-type antiferromagnetic ordering. The value of the magnetic moment was compared with the values obtained using experience and theory. The quantum efficiency (EQE), the short-circuit current and open circuit voltage are investigated using ab-initio calculations. The polarization, dielectric susceptibility and hysteresis loops are investigated using the Monte Carlo simulations for several thin films of BiFeO3.

Automated summary

Monte Carlo simulations and the FP-LAPW method based on density functional theory were used to investigate the properties of BiFeO3, with PBE-GGA and TB-mBJ used to correct the gap energy. The study revealed specific magnetic configurations and photovoltaic properties of BiFeO3, demonstrating certain magnetic characteristics.