First-principles calculations to investigate structural, electronics, optical, and mechanical properties of Bi-based novel fluoroperovskites TBiF3 (T = Hg, Xe) for optoelectronic applications

The present study investigates the structural, electronics, optical, and mechanical properties of bismuth-based novel fluoroperovskites TBiF3 (T = Hg, Xe) with the help of first-principles calculations. The enthalpy of for-mation and the phonon spectra are used to determine the thermodynamic stability of cubic fluoroperovskites. The lattice parameters of HgBiF3 and XeBiF3 are found 4.78 and 4.82 angstrom, respectively. Both compounds have a direct band gap showing a semiconducting behavior interpreted with the help of the density of states. HgBiF3 has a band gap of 2.65 while XeBiF3 possesses a band gap of 3.12 eV. For an in-depth analysis of the compounds, the optical properties of both materials are investigated. Both materials are found mechanically stable, incom-pressible, and hard ones according to the mechanical properties. According to Pugh's ratio and Cauchy pressure, HgBiF3 is found as brittle whereas XeBiF3 is found as ductile in nature. The combined study of these properties reveals that HgBiF3 is a preferable dielectric material for optoelectronic applications.

Automated summary

The present study uses first-principles calculations to investigate the structural, electronic, optical, and mechanical properties of bismuth-based novel fluoroperovskites TBiF3 (T = Hg, Xe). The thermodynamic stability of cubic fluoroperovskites is determined using the enthalpy of formation and the phonon spectra. The lattice parameters of HgBiF3 and XeBiF3 are found to be 4.78 and 4.82 angstrom, respectively. Both compounds exhibit semiconducting behavior with a direct band gap, as explained by the density of states. HgBiF3 has a band gap of 2.65 eV, while XeBiF3 has a band gap of 3.12 eV. The mechanical properties indicate that both materials are mechanically stable, incompressible, and hard. According to Pugh's ratio and Cauchy pressure, HgBiF3 is brittle, while XeBiF3 is ductile. The combined study of these properties suggests that HgBiF3 is a preferable dielectric material for optoelectronic applications.