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We used first-principles electronic structure calculations to investigate the structural, elastic, electronic and optical properties of the already synthesised NaAlSe 2  and NaAlTe 2  tetragonal compounds and the predicted NaAlO 2  and NaAlS 2  tetragonal systems .  The computed structural parameters using the GGA-PBE approach are consistent with the corresponding experimentally determined ones. The calculated single-crystal and polycrystalline elastic moduli show that the studied materials are mechanically stable and of a weak stiffness with strong elastic anisotropy. Calculated band structures reveal that NaAlO 2 , NaAlS 2  and NaAlSe 2  are semiconductors with an indirect bandgap of Z-Γ type, while NaAlTe 2  is of a direct bandgap of Z-Z type. The calculated frequency-dependent linear optical functions show that the title compounds are characterised by significant optical anisotropy and high optical absorption for a wide photon energy range in the UV spectrum.

philosophical magazine

A comprehensive study of the structural, elastic, electronic, and optical properties of the tetragonal sodium chalcogenides NaAl X                  2  ( X  = O, S, Se, Te)