Computational insights into Cobalt-based novel half-Heusler alloy for sustainable energy applications

TL;DR

This study uses advanced computational methods to analyze the properties of a cobalt-based half-Heusler alloy, CoVAs, revealing its potential for thermoelectric, spintronic, and optoelectronic applications in sustainable energy.

Contribution

It provides a comprehensive computational analysis of CoVAs, demonstrating its stability, magnetic, thermodynamic, and optical properties, and highlights its suitability for various energy-related technologies.

Findings

CoVAs exhibits half metallic ferromagnetism with a minority spin band gap.

Thermodynamic analysis shows stability at high temperatures, suitable for energy applications.

Optical properties indicate high UV absorption, relevant for optoelectronic devices.

Abstract

The quest for efficient and sustainable green energy solutions has led to a growing interest in half Heusler alloys, particularly for thermoelectric and spintronic applications. This study investigates the multifaceted nature of cobalt based half Heusler alloy, CoVAs, employing DFT with advanced computational techniques, such as the FLAPW method. The elastic, electronic, magnetic, thermodynamic, and optical properties of CoVAs are meticulously analyzed. Structural and mechanical evaluations reveal mechanical stability and brittleness under varying pressures. Electronic and magnetic properties are examined through band structure and DOS analysis, revealing a half metallic nature with a minority spin band gap. The total magnetic moment aligns with the Slater Pauling rule, further confirming ferromagnetism and half metallicity. Thermodynamic investigations, based on the quasi-harmonic Debye approximation, provide insights into temperature- and pressure dependent behavior, including thermal expansion, heat capacity, and Debye temperature, establishing CoVAs as a viable candidate for high temperature applications. Additionally, the optical properties underestimate its potential in optoelectronic applications due to high absorption in the UV region, showing a distinct absorption edge corresponding to the electronic band gap. Phonon dispersion relations reflect the stability of the alloy, and the figure of merit confirms the alloy's suitability for thermodynamics applications. The findings highlight the potential of CoVAs as a promising candidate for spintronic photovoltaic and optoelectronic applications, providing insights into its fundamental properties that could facilitate experimental synthesis and industrial implementation for green energy and advanced technological applications.