Novel A 2 MgZnX 6 halide double perovskites: Stable and non-toxic materials for solar energy harvesting

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Abstract
This study employs density functional theory (DFT) to investigate the structural, mechanical, electronic, and optical properties of lead-free double halide perovskites A 2 MgZnX 6 ([ ], Br; [ ], Cs). All crystallize in a cubic Fm-3 m structure. Band structures confirm semiconducting behavior with direct bandgaps: Rb 2 MgZnCl 6 (2.358[ ]eV), Rb 2 MgZnBr 6 (1.420[ ]eV), Cs 2 MgZnCl 6 (2.451[ ]eV), and Cs 2 MgZnBr6 (1.337[ ]eV). Elastic constants suggest brittle behavior for three compounds, while Cs 2 MgZnCl 6 is ductile. High stiffness, melting points, and thermal stability indicate strong bonding. Optical studies show low energy loss and strong absorption near 2[ ]eV and 10[ ]eV, supporting optoelectronic applications.
Funding Information
  • Deanship of Scientific Research and Graduate Studies at King Khalid University (RGP2/ 328/46)

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