Eco-friendly inorganic molecular novel antiperovskites for light-emitting application.

The development of perovskite light-emitting diodes (PeLEDs) has progressed rapidly over the past several years, with high external quantum efficiencies exceeding 20%. However, the deployment of PeLEDs in commercial devices still faces severe challenges, such as environmental pollution, instability and low photoluminescence quantum yields (PLQYs). In this work, we perform high-throughput calculations to exhaustively search the unexplored and eco-friendly novel antiperovskite space (formula: X 3 B[MN 4 ], with octahedron [BX 6 ] and tetrahedron [MN 4 ]). The novel antiperovskites have a unique structure whereby a tetrahedron can be embedded into an octahedral skeleton as a light-emitting center causing a space confinement effect, leading to the characteristics of a low-dimensional electronic structure, which then makes these materials potential light-emitting material candidates with a high PLQY and light-emitting stability. Under the guidance of newly derived tolerance, octahedral, and tetrahedral factors, 266 stable candidates are successfully screened out from 6320 compounds. Moreover, the antiperovskite materials Ba 3 I 0.5 F 0.5 (SbS 4 ), Ca 3 O(SnO 4 ), Ba 3 F 0.5 I 0.5 (InSe 4 ), Ba 3 O 0.5 S 0.5 (ZrS 4 ), Ca 3 O(TiO 4 ), and Rb 3 Cl 0.5 I 0.5 (ZnI 4 ) possess an appropriate bandgap, thermodynamic and kinetic stability, and excellent electronic and optical properties, making them promising light-emitting materials.