Fig. 3: Chemical bonding and lattice dynamics of Cs3Bi2I6Cl3.
From: Glassy thermal conductivity in Cs3Bi2I6Cl3 single crystal
a Harmonic interatomic force constants for the nearest neighbor atom pairs in Cs3Bi2I6Cl3. Inset shows the crystal orbital Hamilton population (COHP) analysis of Cs3Bi2I6Cl3. Positive and negative values in the y-axis indicate bonding and anti-bonding states, respectively. b Total charge-density plot in the supercell of Cs3Bi2I6Cl3, where iso-surfaces of charge-density are shown in light gray color. Isosurface of charge densities has been visualized at an iso-value of 0.04 e/Bohr3. Cs, Bi, I, and Cl atoms are denoted by the blue, red, yellow, and green spheres, respectively. c Calculated mode Grüneisen parameters of Cs3Bi2I6Cl3. d Phonon dispersion and e atom-resolved phonon density of states of Cs3Bi2I6Cl3. f Comparison of acoustic phonon frequency of Cs3Bi2I6Cl3 with well-known low thermal conductive heavy metal chalcogenides and 3D all-inorganic halide perovskites40,41,64,65.
