Structural, mechanical, optoelectronic properties of AgMgX₃ (X=F, Cl, and Br) perovskites: DFT calculations

The search for new materials with attractive properties is crucial to the technological development of optoelectronic applications, including photovoltaic solar cells, photodetectors and light-emitting diodes. Using density functional theory (DFT), the structural, elastic, electronic, optical, and phonon properties of cubic halide perovskites AgMgX 3 (X[Formula: see text]F, Cl, and Br) have been investigated in this work. The structural study showed that the equilibrium lattice constants for AgMgF 3 , AgMgCl 3 , and AgMgBr 3 are 4.01[Formula: see text]Å, 4.95[Formula: see text]Å, and 5.30[Formula: see text]Å, respectively. Meanwhile, the thermodynamic stability of these materials has been confirmed by calculated formation energy values. In addition, the electronic properties showed a semiconducting character for the three studied compounds, with an indirect bandgap (M − [Formula: see text] of 1.95, 1.71, and 0.88[Formula: see text]eV for AgMgF 3 , AgMgCl 3 , and AgMgBr 3 , respectively. The calculated elastic properties revealed the mechanical stability of the considered materials, as well as their ductile nature and anisotropic characteristics. Furthermore, optical results showed that AgMgX 3 (X[Formula: see text]F, Cl, and Br) materials absorb visible and ultraviolet radiations, making them suitable for photovoltaic applications.