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

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