Heavy thallium based fluoroperovskite TlAF3 (A = Ge, Sn and Pb) compounds: a computational investigation

The use of heavy elements to build a stable system increases the effective atomic number, making it useful in a variety of applications such as radiation detection and shielding. This study reports the density functional theory (DFT) based investigations on new Thallium based heavy fluoroperovskites TlAF(3) (A = Ge, Sn and Pb). These compounds have a cubic perovskite structure with optimal lattice constants ranging from 4.49 to 4.85 angstrom. Electronic behaviors of the compounds is found to be insulating with the maximum band gap of up to 1.90 eV, having indirect band nature. In all investigated compounds, the fluorine atom provides a significant number of electronic states to the valence and conduction bands. The optical activity is evaluated by determining the refractive index, extinction coefficient, optical conductivity, reflectivity, and absorption coefficients up to photon energies of 20 eV. The properties of present compounds are being reported for the first time.

Automated summary

This study investigated the electronic behavior and optical activity of Thallium based heavy fluoroperovskites using density functional theory, revealing their stable structure and specific band gap properties. The properties of these compounds are reported for the first time.