Quaternary Semiconductor Ba8Zn4Ga2S15 Featuring Unique One-dimensional Chains and Exhibiting Desirable Yellow Emission

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 the 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 photoluminescent emission at room temperatue. The DFT calculations using the VASP software package have aided the understanding the relationship between the optical property and electronic structure.