Researchers are actively prioritizing the development of ecologically friendly and energy-efficient materials for renewable energy devices, such as thermoelectric generators, to tackle the upcoming energy concerns. We have performed an extensive examination of the structural, phonon, electronic, thermoelectric, and thermodynamic properties of Cu-based chalcogenides TMCu3S4 (TM = V/Nb/Ta) for their prospective application in renewable energy technologies. The use of the GGA method within the framework of density functional theory (DFT) enables a thorough examination of exchange and correlation energy potentials using first-principles computations. Based on the computed structural parameters, it is evident that TaCu3S4 is the most stable compound among TMCu3S4 (TM = V/Nb/Ta) due to its lowest ground state energy. TB-mBJ produced improved energy bandgaps of VCu3S4, NbCu3S4, and TaCu3S4 are 0.575, 0.725, and 0.824 eV, respectively. The figure of merit (ZT) values for VCu3S4, NbCu3S4, and TaCu3S4 are 0.997, 0.946, and 0.943, respectively, at 50 K for constant chemical potential. These values render them exceedingly suitable for utilization in thermoelectric (TE) devices. The thermoelectric properties of Cu-based chalcogenides TMCu3S4 (TM = V/Nb/Ta) indicate that these materials have great promise for energy-related applications. The thermodynamic analysis reveals that the TMCu3S4 (TM = V/Nb/Ta) chalcogenide materials are thermally stabile.
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