Quaternary semiconductor Ba8Zn4Ga2S15 featuring unique one-dimensional chains and exhibiting desirable yellow emission

Abstract

The rational design and synthesis of low-dimensional chalcogenides with desired properties is vital but still an enormous challenge. Herein, a novel quaternary sulphide, Ba₈Zn₄Ga₂S₁₅ (FJ-2), has been designed by a cation regulation strategy and successfully prepared. It comprises a one-dimensional (1D) {[Zn₄Ga₂S₁₅]¹⁶⁻}_∞ anion chain constructed from supertetrahedron [Zn₄S₁₀] clusters. The structure of FJ-2 is unique, as in the literature there are no other 1D structures of the type X/Zn/Ga/Q (X = cations; Q = chalcogen). Moreover, FJ-2 exhibits strong yellow photoluminescence emission at room temperature. DFT calculations using the VASP software package have aided the understanding of the relationship between the optical properties and electronic structure.