Modulating the electronic and optical properties of a ternary chalcogenide CdTl2Te4 via external electric field: A DFT study

Abstract

Various ternary chalcogenide systems and their properties are one of the hot topics for researchers nowadays. In this article, one of the ternary chalcogenide compounds, CdTl2Te4 is studied including its electronic structures and optical properties via first principles calculations using SIESTA code. The structure of the compound has a tetragonal crystal system and the unit cell is periodic in all directions. The band structure showed it is a direct band gap semiconductor which is explained by the density of states. The energy gap obtained is seen to increase on employing external electric field perpendicular to the xy plane, but does not increase on increasing the magnitude of field strength. The optical properties which includes absorption coefficient, reflectance, real & imaginary parts of dielectric function, refractive index and extinction coefficient were calculated for polarized light both in plane and out of the plane, but the interesting modulation in properties were seen for the latter which can open up applications of the compound in UV absorbers, making solar cells, etc. So, the compound being a narrow-gap semiconductor along with its tunable electronic and optical properties can have potential application in the fields such as optoelectronics.