Chang‐Kui Duan

Theoretical Insights into Defect Chemistry and Luminescence of Ag– and Intrinsic Defects in Cesium Halides

Abstract This work elucidates the defect chemistry and luminescence of Ag-doped centers in cesium halides using first-principles calculations. Under Cs-rich conditions, Ag preferentially occupies the halogen site as Ag– in CsX (X = Cl, Br, I). The calculated energies of the A-ban...