2025/01/23 by Sumit Kumar, Kumar, Sumit, Ashwani Kumar +5
Materials Science · #Advanced Thermoelectric Materials and Devices #Applied Physics (physics.app-ph) #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2501.13705
openalex publication_date 2025/01/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
To lessen the quick depletion of fossil fuels and the resulting environmental harm, it is necessary to investigate effective and eco-friendly materials that can convert lost energy into electricity. The structural, optical, electronic, thermo-electric, and thermodynamic properties of the novel half-Heusler (HH) material NaVTe were examined in the current work using density functional theory (DFT). The Birch-Murnaghan equations of states were used to confirm the structural stability of the NaVTe HH alloy under investigation. These equations show that the compound in question has structural stability because its ground-state energy levels are negative. For spin-down configurations, NaVTe possesses an energy band gap of 3.2 eV, according to band structure and total density of state analysis. NaVTe is a material that is desirable for optoelectronic applications due to its optical features, which include maximum conductivity and absorption of electromagnetic radiation. The figure of merit and other thermodynamic and thermoelectric parameters are calculated. According to these predicted outcomes, the NaVTe HH alloy would be the ideal option for thermo-electric and renewable energy applications.