Abstract
The structural, electronic, magnetic and optical properties of the substitutional doped CoS2 by B, C, Si and Al atoms have been investigated by first–principles method, considering four doping concentration. The heavy doped CoX0.50S1.50, CoX0.25S1.75 (X = B, C, Si and Al) and CoX0.125S1.875(X = C and Al) systems represent metallic feature. The light doped CoSi0.125S1.875 and CoX0.0625S1.9375 (X = B, C, Si and Al) systems render half metallic character, together with large spin-down band gap, thus these materials are suitable for the spintronic application. The absorption coefficient α(ω) is enhanced for the purple and ultraviolet light, revealing promising optoelectronic application in the ultraviolet absorption.
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