A Highly Efficient and Stable Blue-Emitting Cs₅ Cu₃ Cl₆ I₂ with a 1D Chain Structure.

Abstract

In the field of photonics, alkali copper(I) halides attract considerable attention as lead-free emitters. The intrinsic quantum confinement effects originating from low-dimensional electronic structure lead to high photoluminescence quantum yields (PLQYs). Among them, Cs₃ Cu₂ I₅ is the most promising candidate, satisfying both high PLQY and air stability. In this study, a strategy to explore a new material meeting these requirements through the use of the mixed-anions of I^- and Cl^- is proposed. The expectation is maintained that the large difference in ionic radii between them likely results in the formation of a novel compound. Consequently, Cs₅ Cu₃ Cl₆ I₂ with a 1D zigzag chain structure is discovered. This material exhibits blue emission (≈462 nm) with a near-unity quantum yield of 95%. An electronic structure calculation reveals that the localized nature of the valence band maximum is crucial in obtaining efficient self-trapped exciton emission. Moreover, the iodine-bridged 1D connectivity significantly enhances the chemical stability of Cs₅ Cu₃ Cl₆ I₂ , compared with the pure chloride phase. The present findings provide a new perspective for developing air-stable alkali copper(I) halides with highly efficient luminescence.