Fig. 4: Computational analysis of CuSbSe2.
From: Structural and electronic features enabling delocalized charge-carriers in CuSbSe2
a Structure of CuSbSe2, with key atoms labeled, and the interlayer distance defined as the perpendicular distance between Sb2 and Sb3. b Percentage changes in bond lengths and interlayer distance of CuSbSe2 as a function of strain along the c-axis. All calculated bond lengths shown are after the relaxation of the atoms in the structure after distortion, i.e., calculations for equilibrated structures as shown (refer to discussion in Supplementary Note 7). A disproportionally large change in the interlayer distance is observed as compared to bond lengths for a given strain. c Calculated crystal orbital Hamilton population (COHP) per bond of in-layer (dash line) and interlayer (solid line) Sb-Se bonds. The bonding and anti-bonding interactions are represented by blue and orange, respectively. d, Fermi iso-surface 0.1 eV below the VBM (top figure) and above the CBM (bottom figures).
