Ferroelectric, quantum efficiency and photovoltaic properties in perovskite BiFeO ₃ thin films: First principle calculations and Monte Carlo study

Abstract

Summary 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 ∆E between the magnetic configurations EFM and EAFM 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.

Obtention of solar cell parameters, through convergence of iterative cycles. Part 1: Theoretical analysis and cycles proposal

“…A similar idea was attempted using Procedure A. However, equation ( 16) does not show the same nature as the one just described for equation (17), 𝑖.𝑒., that a single root is easily observed when plotting 𝑚 𝑅𝑠ℎ vs. 𝐼 𝑠𝑎𝑡 . This can be seen, for example, in Fig.…”

“…Other techniques are Procedure A and Procedure B proposed in [2] , [16] . Finally, other methods are based in Monte Carlo simulations, artificial neuronal networks, non-linear least-squares method, exponential model, or ab initio calculations [17] , [18] , [19] , [20] , [21] , [22] , [23] , [24] , [25] , [26] . A review of the limitations and assumption validity of these main techniques can be found in [27] .…”

Obtention of solar cell parameters, through convergence of iterative cycles. Part 2: Application to experimental current-voltage measurements

“…Also there, a summary of the available techniques to obtain them is described. Briefly, a myriad of methods can be found in the literature, based in Monte Carlo simulations, artificial neuronal networks, non-linear least-squares method, exponential model, or ab initio calculations [6] , [7] , [8] , [9] , [10] , [11] , [12] , [13] , [14] , [15] . It is worth mentioning here the study by Khan et al, where they reviewed the limitations of these main techniques [16] .…”

Designing of potential materials for solar‐hydro electricity generation: Preparation of novel nano‐structured films via thermodiffusion and polymerization methods

“…About ferroelectric/ferrimagnetic materials both physical mechanism of thin films and potential applications in electronic devices were investigated. [16][17][18][19][20][21][22][23][24] Meanwhile, lead titanate (PbTiO 3 ) is a capable ferroelectric compound and has been applied in various fields for instance nonvolatile memories, transducers, and actuators because of their excellent electrooptic, sensors, and piezoelectric possessions. 25 Besides, one of the metal organic frameworks (MOF) is copper phthalocyanine (CuPc) that has been recognized as a metal-organic photosensitizer material.…”

“…For compaction of an electronic device, a thin film based on the composite is an essential component of multifunctional resources. About ferroelectric/ferrimagnetic materials both physical mechanism of thin films and potential applications in electronic devices were investigated 16‐24 . Meanwhile, lead titanate (PbTiO 3 ) is a capable ferroelectric compound and has been applied in various fields for instance nonvolatile memories, transducers, and actuators because of their excellent electrooptic, sensors, and piezoelectric possessions 25 .…”