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: X₃B[MN₄], with octahedron [BX₆] and tetrahedron [MN₄]). 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 Ba₃I_0.5F_0.5(SbS₄), Ca₃O(SnO₄), Ba₃F_0.5I_0.5(InSe₄), Ba₃O_0.5S_0.5(ZrS₄), Ca₃O(TiO₄), and Rb₃Cl_0.5I_0.5(ZnI₄) possess an appropriate bandgap, thermodynamic and kinetic stability, and excellent electronic and optical properties, making them promising light-emitting materials.