Theoretical and Experimental Studies of Electronic and Optical Properties of Layered TlIn(S0.75Se0.25)2 Ferroelectric Crystal

Investigations of electronic and optical properties of the TlIn(S0.75Se0.25)(2) ferroelectric crystal in the framework of density functional theory were performed. Four cases of substitution of sulfur atoms by selenium were considered. The electronic band spectrum and the partial density of states were determined taking into account of dispersion and Hubbard corrections. Based on the band structure calculations, the real and imaginary parts of the dielectric function, the refractive index, and the absorption coefficients were determined theoretically for the first time and compared to the experimental results for TlIn(S0.75Se0.25)(2) layered crystal.

Automated summary

In this study, electronic and optical properties of the TlIn(S0.75Se0.25)(2) ferroelectric crystal were investigated using density functional theory. Four cases of sulfur atoms substitution by selenium were considered. Theoretical calculations on dielectric function, refractive index, and absorption coefficients were compared to experimental results for the first time based on band structure calculations.