Details

Autor(en) / Beteiligte

• Cavignac, Théo
• Latouche, Camille
• Jobic, Stéphane

Titel

A Theoretical Discussion on the Stability of (O2)− and (S2)− Species in KCl and KBr Salts: Luminescence Spectra and Defect Energy Formation

Ist Teil von

• Journal of physical chemistry. C, 2022-04, Vol.126 (13), p.6060-6064

Ort / Verlag

American Chemical Society

Erscheinungsjahr

2022

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• In this article, we unambiguously demonstrate from first-principles calculations that superoxide (O2)− and supersulfide (S2)− anions play the role of luminescence centers in chalcogen-doped potassium halides. Calculations fully account for emissions peaking at about 530 nm in KCl:O, 545 nm in KBr:O, 620 and 492 nm in KCl:S, and 635 and 508 nm in KBr:S and confirm assertions proposed at the very first time in the 1960s. Indeed, the experimental emission spectra of KCl:O, KBr:O, KCl:S, and KBr:S in the visible range are confidently reproduced via quantum calculations using vibronic coupling and considering isolated (Q2)− (Q = O, S) molecular species in vacuum. Moreover, the stability of single-charged O2 and S2 dimers in the KCl host lattice is definitely established from defect formation energy calculations.