Establishing the NiMo6Se8 Chevrel Phase as a Promising Material Using DFT

In this study, the NiMo6Se8 Chevrel phase is analyzed using Density Functional Theory (DFT) and the Vienna Ab‐initio Simulation Package (VASP). The analysis focuses on the phase's structural, electrical, and mechanical characteristics to fill gaps in the current literature. The presence of a rhombohedral crystal structure confirms its thermodynamic stability, as indicated by a negative formation enthalpy, which suggests that it can be synthesized under favorable conditions. The electronic properties of the phase are analyzed, indicating that it exhibits semiconductor characteristics with a bandgap of 1.07 eV. This makes it appropriate for various technological applications. The estimated elastic constants provide an indication of mechanical strength and flexibility, with a noticeable presence of anisotropic elasticity. The confirmation of dynamical stability is achieved by analyzing the phonon dispersion curve, which reveals the absence of any negative frequencies. Furthermore, the material has a low thermal conductivity, increasing its suitability for thermoelectric applications. The analysis emphasizes the versatile capabilities of the NiMo6Se8 Chevrel phase, especially in thermoelectric and energy storage applications, showcasing its promising potential for future technological implementation. Density Functional Theory (DFT) unveils the multifaceted potential of the NiMo6Se8 Chevrel phase, revealing semiconductor behavior with a bandgap of 1.07 eV suitable for diverse applications. Comprehensive analyses underscore its thermodynamic, mechanical, and dynamical stabilities, alongside low thermal conductivity, nominating it for innovative thermoelectric and energy storage applications.