This study presents theoretical investigations of 2x2x2 supercell structure of Cu3Nb1-XVXS4 (X=0.00, 0.25, 0.50, 0.75, 1.00) for optoelectronic and thermoelectric applications within DFT. Formation energy calculation reveals the energetical favourability of predicted compounds under chemical substitution. Electronic properties are investigated to comprehend the effect of V substitution on Nb site. Results are then correlated with optical and thermoelectric properties. The study reveals reduction in energy band gap with enhanced optical absorption coefficient in the order of 105 cm-1 and maximum ZT=0.83 at 1100K for certain substitution levels, revealing prospects of the investigated supercell for potential optoelectronic and thermoelectric devices. Systematic investigation into supercells’ properties is expected to provide relevant approach towards future investigations on doping or chemical substitutional research.

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