Defect-induced gap states in A₂AgIrCl₆

Determine whether real defects in cubic Cs₂AgIrCl₆ and Rb₂AgIrCl₆ introduce electronic states inside their approximately 1.6 eV band gaps.

Background

The calculated electronic structures use defect-free cubic models and predict direct band gaps of approximately 1.6 eV for Cs₂AgIrCl₆ and Rb₂AgIrCl₆. These gaps imply weak bipolar excitation at the temperatures studied, but the conclusion depends on defects not creating additional states within the gap. The authors explicitly leave the effect of real defects on the gap unresolved and identify experimental determination as necessary.

References

Experiments must still determine whether real defects introduce states inside the gap.

— Predicted High $n$-Type $zT$ and Ultralow Lattice Thermal Conductivity in A$_2$AgIrCl$_6$ (A = Cs, Rb)  (2608.23212 - Kulhari et al., 24 Aug 2026) in Section 3.2, Electronic structure and dielectric response