Hydrostatic pressure-induced enhancement of BiFeO₃ for high-performance optoelectronics and ferroelectric applications

Using density functional theory (DFT), we examined how pressure alters both structural and mechanical properties of BiFeO₃. Under hydrostatic conditions, the lattice structure of BiFeO_₃ is compressed. Also, as the bulk modulus increases, the elastic constants increase rapidly. Considering its optical properties, comparison reveals a shift of the absorption edge toward the red end of the spectrum. In contrast, we observe a trend towards a blue shift in the dielectric peaks. This reflects a narrowing of the band gap along with an increase in the refractive index. By analyzing phonon dispersion, we verify the dynamic stability of the phonons and what can be called phonon hardening, as well as their stability under pressure. These tunable values indicate the possibility of BiFeO_₃ for pressure-adaptive optoelectronic and, indeed, multiferroic device applications. Our theoretical results, obtained so far, seem to be in the same range as the experimental results, and the material appears to be the next in line for application in integrated high-performance sensors, photovoltaics, and memory, which has proven to be suitable in environments with changes in environmental conditions.