To gain deeper insights into the characteristics of orthorhombic NaCuZrS3, this study investigates its mechanical, electronic and thermal properties using a theoretical approach grounded in density functional theory (DFT). The computed structural parameters align closely with experimental data. Additionally, its elastic constants and moduli show an increasing trend as pressure increases. It confirms that this material is brittle at 0 GPa, but as the pressure increases, it transforms into a ductile material after 10 GPa. Through computational analysis, the electronic properties for NaCuZrS3 are determined. The material is an indirect bandgap semiconductor with a bandgap of 0.61 eV. The elastic constants were used to determine mechanical stability. Furthermore, thermodynamic properties were calculated and analyzed the physical and chemical nature of NaCuZrS3.
Guo et al. (Thu,) studied this question.