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<p>This study focuses on a comprehensive investigation of the optical and thermal properties of the Ac<sub>2</sub>MgGa compound combining the quasi-harmonic Debye model with Density Functional Theory (DFT). Thermoelectric devices often struggle with identifying suitable contact materials that can reduce interfacial resistance and maintain durability under thermal cycling. In this context, Ac<sub>2</sub>MgGa is investigated as a promising candidate for use as a stable and low-resistance contact electrode. The aim is to enhance device performance through improved electrical and thermal interface characteristics, while also evaluating its suitability for energy harvesting applications. Thermodynamic, mechanical and dynamical stabilities of Ac<sub>2</sub>MgGa have also been studied. Analysis of elastic constants reveals that this phase is ductile, soft, well-machinable and elastically anisotropic. The compound exhibits metallic behavior with no band gap opening, while the calculated static dielectric constant <i>ε</i><sub>1</sub>(0) ≈ 72.9 confirms strong electronic polarization. Weak atomic bonds and softness of the compound are ensured by low values of Debye temperature, melting point and Vickers hardness. Mulliken bond population analysis indicates a mixed bonding nature, involving both ionic and covalent interactions. The optical analysis confirms that Ac<sub>2</sub>MgGa behaves as an optically isotropic material. Its moderate reflectivity in the visible to ultraviolet range and high absorption coefficient suggest suitability for applications in solar cells and optoelectronic devices. The material’s notable optical conductivity further supports its potential for optoelectronic use. The compound exhibits metallic electrical conductivity, which increases with temperature, consistent with its density of states at the Fermi level. This behavior, combined with its thermal stability and robust electronic structure, underscores its potential for device applications. This research contributes to the advancement of sustainable energy technologies by identifying and evaluating innovative materials that support more effective thermoelectric energy conversion.</p>

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First-principles study of metallic full-heusler compound Ac2MgGa as a promising contact electrode for thermoelectric devices and energy applications

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  • 发表日期：

    2025年11月18日

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  • Md. Masum Rabbi

摘要

This study focuses on a comprehensive investigation of the optical and thermal properties of the Ac2MgGa compound combining the quasi-harmonic Debye model with Density Functional Theory (DFT). Thermoelectric devices often struggle with identifying suitable contact materials that can reduce interfacial resistance and maintain durability under thermal cycling. In this context, Ac2MgGa is investigated as a promising candidate for use as a stable and low-resistance contact electrode. The aim is to enhance device performance through improved electrical and thermal interface characteristics, while also evaluating its suitability for energy harvesting applications. Thermodynamic, mechanical and dynamical stabilities of Ac2MgGa have also been studied. Analysis of elastic constants reveals that this phase is ductile, soft, well-machinable and elastically anisotropic. The compound exhibits metallic behavior with no band gap opening, while the calculated static dielectric constant ε1(0) ≈ 72.9 confirms strong electronic polarization. Weak atomic bonds and softness of the compound are ensured by low values of Debye temperature, melting point and Vickers hardness. Mulliken bond population analysis indicates a mixed bonding nature, involving both ionic and covalent interactions. The optical analysis confirms that Ac2MgGa behaves as an optically isotropic material. Its moderate reflectivity in the visible to ultraviolet range and high absorption coefficient suggest suitability for applications in solar cells and optoelectronic devices. The material’s notable optical conductivity further supports its potential for optoelectronic use. The compound exhibits metallic electrical conductivity, which increases with temperature, consistent with its density of states at the Fermi level. This behavior, combined with its thermal stability and robust electronic structure, underscores its potential for device applications. This research contributes to the advancement of sustainable energy technologies by identifying and evaluating innovative materials that support more effective thermoelectric energy conversion.