First-principles study of electronic, optical, and thermoelectric properties of KMCuS₃ (M = Th and Sm) quaternary chalcogenides.

ABSTRACT: Copper-based quaternary chalcogenides are considered as intriguing material systems in terms of their remarkable optoelectronic and thermoelectric properties. Here we investigated the light interaction and electronic transport properties of novel KMCuS₃ (M = Th, Sm) materials. Advanced computations based on density functional theory were used for these calculations. The PBE-GGA scheme predicted band gaps for the KSmCuS₃ and KmThCuS₃ were 0.61, and 2.03 eV, respectively. While the TB-mBJ computed band gap values for KSmCuS₃ and KThCuS₃ were 0.91, and 2.39 eV, respectively. A direct band gap nature for both materials was confirmed by identifying the CBM and VBM at the same high symmetry gamma point. The Cu-d, Sm-f, Th-f, and S-p orbitals

SUBMITTER: Salman Khan M 

PROVIDER: S-EPMC11350340 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature