Lead-Free Na2ZrTeO6 Double Perovskite: A Promising Candidate for High-Temperature and Optoelectronic Applications

Abstract

The double perovskite class of materials is highly significant due to its optoelectronic properties and structural stability, making it ideal for applications in electronics, photovoltaics, and catalysis. We present a first principles study of the elastic, anisotropic mechanical, electronic, and optical properties of the newly synthesized double perovskite Na₂ZrTeO₆ compound. The calculated elastic constants confirm the mechanical stability of the compound. Na₂ZrTeO₆ exhibits high mechanical durability, a wide band gap, and significant anisotropic mechanical properties. The observed anisotropy suggests that Na₂ZrTeO₆ may exhibit direction-dependent mechanical and electronic behavior, making it a versatile material for advanced technological applications. The high Debye and melting temperature indicate that Na₂ZrTeO₆ may be very suitable for high-temperature processes, refractory materials, and high-temperature equipment. This compound is a semiconductor with a wide band gap and the electrons are mobile carriers because they have smaller effective masses. The optical properties, including the real and imaginary parts of the complex dielectric function, energy loss, real and imaginary parts of the refractive index, and absorption coefficient, are analyzed for photon energies up to 20 eV to evaluate the optical response.