Electronic and Optical Properties of the TlInS2 Crystal: Theoretical and Experimental Studies

T. Babukaa, b, O.O. Gomonnaic, d, K.E. Glukhova, L.Yu. Kharkhalisa, M. Sznajdere, D.R.T. Zahnf aInstitute for Physics and Chemistry of Solid State, Uzhhorod National University, 54 Voloshin Str., 88000 Uzhhorod, Ukraine bInstitute of Physics, Faculty of Mathematics and Natural Science, Jan Długosz University in Częstochowa, Al. Armii Krajowej 13/15, PL-42200 Częstochowa, Poland cOptics Department, Uzhhorod National University, 46 Pidhirna Str., 88000 Uzhhorod, Ukraine dVlokh Institute of Physical Optics, 23 Dragomanov Str., 79005 Lviv, Ukraine eFaculty of Mathematics and Natural Sciences, University of Rzeszów, S. Pigonia 1, PL-35959 Rzeszów, Poland fSemiconductor Physics, Chemnitz University of Technology, D-09107 Chemnitz, Germany

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Investigations on the electronic and optical properties of a TlInS2 layered crystal in the framework of density functional theory were carried out. The electronic band spectrum and the partial density of states were calculated including the dispersion correction. The impact of +U correction term on the bandgap values was analyzed as well. Based on the band structure calculations, optical characterisation was made for the first time for TlInS2, such as the real and imaginary parts of the dielectric function, the refractive index, and the absorption coefficient. Theoretical results of dielectric function and refractive index were compared to the measurement results.

DOI:10.12693/APhysPolA.136.640 PACS numbers: 61.82.Fk, 71.15.Mb, 78.20.Ci