Sodium-based oxide perovskites NaZnO3 and NaCdO3 for UV optoelectronics: a first-principles investigation
摘要
Using first-principles density functional theory calculations within the FP-LAPW framework, the structural, mechanical, electronic, and optical properties of sodium-based oxide perovskites NaZnO3 and NaCdO3 are systematically investigated. Structural optimization confirms that both compounds are stable in the cubic perovskite phase, with optimized lattice parameters of 3.89 Å for NaZnO3 and 4.09 Å for NaCdO3. The bulk modulus, shear modulus, and Poisson’s ratio further indicate brittle behavior for NaZnO3 (B/G = 1.6) and ductile behavior for NaCdO3 (B/G = 2.86). Electronic structure analysis reveals that both materials exhibit semiconducting behavior with indirect band gaps. Optical properties were analyzed through dielectric functions, refractive indices, and absorption spectra. In the static (zero-frequency) limit, NaZnO3 exhibits a high refractive index of 12.8 corresponding to a dielectric constant of 150, while NaCdO3 shows a refractive index of 9.3 with a dielectric constant of 80. These results highlight the potential of NaZnO3 and NaCdO3 for ultraviolet optoelectronic and photonic applications. This work provides the first comprehensive theoretical insight into the fundamental properties of NaXO3 (X = Zn, Cd) perovskites and serves as a reference for future experimental and device-oriented studies.