Computational Studies of NaVTe Half Heusler Alloy for Green Energy Applications

TL;DR

This study uses density functional theory to analyze the properties of NaVTe half-Heusler alloy, demonstrating its potential as an eco-friendly material for thermoelectric and renewable energy applications.

Contribution

It provides a comprehensive computational analysis of NaVTe's structural, optical, electronic, and thermoelectric properties, highlighting its suitability for green energy technologies.

Findings

NaVTe is structurally stable under investigation.

NaVTe has a 3.2 eV band gap suitable for optoelectronic applications.

NaVTe shows promising thermoelectric and renewable energy potential.

Abstract

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.