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•The structures and electronic natures are correlated to optical and thermoelectric behaviors.•The electronic properties are computed and contrasted using two different functionals.•The ferromagnetic states appear due to p-d hybridization.•The studied compounds operate well for the visible-ultraviolet energy ranges.•The thermoelectric properties decay with Co doping that invites extensive studies in future.
The present article investigates the structural and electronic properties of Co doped (xCo = 6.25%) CdS/Se/Te diluted magnetic semiconductors to understand the optical and thermoelectric characteristics. The electronic properties, computed by applying generalized gradient approximation (GGA) and then modified Becke Johnson (mBJ) functional, are contrasted to identify the appropriate electronic parameters. The stable ferromagnetic states have been justified to arise due to the p-d hybridization that has been found responsible in inducing magnetic moments at the interstitial and at the non-magnetic sites. The computed direct band gap and the exchange constants (N0α and N0β) have suggested, respectively, the potential optical and spintronic device applications. The studied compounds operate within visible-ultraviolet energy range. The thermoelectric response improves with temperature, while deteriorated due to Co doping. The studied compounds exhibiting various significant physical properties evidence the potential consumption in various technologically important spintronic, optoelectronic and thermoelectric devices.