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Crystal structures of materials tested for CSS in this study: (a) , (b) , (c) CuAu like, (d) (PNMA), and (e) chalcopyrite. Blue (dark grey), purple (medium grey), and yellow (light grey) spheres denote Cu, Sc, and S atoms respectively.
HSE06 PEDOS for CSS, calculated using the tetrahedron method. Black (full line), blue (dash), green (dot-dash), and red (dotted) lines denote Total DOS, PEDOS, PEDOS, and PEDOS, respectively.
(a) HSE06 calculated band structure for CSS. The VBM is set to 0 eV. (b) Calculated optical absorption spectrum of CSS summed over all possible direct valence to conduction band transitions.
HSE06 calculated lattice parameters and energy difference per formula unit compared to the lowest energy structure for in the CSS, CH, CA, CCS, and PNMA structures. The experimental results from Ref. 4 given in parentheses.
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