Investigation of structural, electrical, dynamical, optical, and thermoelectric properties of Sr-doped Mg2Si systems using first-principles calculations

IF 2.7 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Journal of Materials Research Pub Date : 2024-08-01 DOI:10.1557/s43578-024-01402-9

Dita Deme Degefa, Nebiyu Bogale Mereke, Mesfin Zewdu Biweta, Zeinu Ahmed Rabba, Mulualem Abebe Mekonnen

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Abstract

This research article explores the comprehensive characterization of Mg₈Si₄ and Sr₂Mg₆Si₈ systems, delving into their structural, electrical, dynamical, optical, and thermoelectric properties. Employing GGA and HSE06 hybrid functional calculations alongside semiclassical Boltzmann technique calculations, the study reveals intriguing insights. Through examination of cohesive and formation energies, it is established that Sr₂Mg₆Si₈ exhibits the most stable condition. Phonon dispersion confirms the structural stability of both compounds. Mg8Si4 possesses an indirect band gap of 0.222 eV, whereas Sr₂Mg₆Si₈ showcases a direct band gap of 0.752 eV under HSE06 analysis. Notably, Sr2Mg6Si8 displays superior electrical conductivity and Seebeck coefficient despite low lattice thermal conductivity, resulting in a promising thermoelectric figure of merit (ZT) of 0.64 at 700 K. Moreover, the composition Sr2Mg6Si4 exhibits a notable Power Factor of 4 × 10¹² WK⁻² m⁻¹ s⁻¹ at 700 K, highlighting its potential for thermoelectric applications.

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利用第一原理计算研究掺锶 Mg2Si 系统的结构、电气、动力学、光学和热电特性

这篇研究文章探讨了 Mg8Si4 和 Sr2Mg6Si8 系统的综合特性，深入研究了它们的结构、电学、动力学、光学和热电性能。该研究采用 GGA 和 HSE06 混合函数计算以及半经典玻尔兹曼技术计算，揭示了耐人寻味的见解。通过研究内聚能和形成能，确定了 Sr2Mg6Si8 表现出最稳定的状态。声子色散证实了这两种化合物的结构稳定性。在 HSE06 分析中，Mg8Si4 的间接带隙为 0.222 eV，而 Sr2Mg6Si8 的直接带隙为 0.752 eV。值得注意的是，尽管晶格热导率较低，但 Sr2Mg6Si8 却显示出卓越的导电性和塞贝克系数，因此在 700 K 时的热电功勋值（ZT）为 0.64。此外，在 700 K 时，Sr2Mg6Si4 成分显示出 4 × 1012 WK-2 m-1 s-1 的显著功率因数，突显了其在热电应用方面的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Materials Research 工程技术-材料科学：综合

CiteScore

4.50

自引率

3.70%

发文量

362

审稿时长

2.8 months

期刊介绍： Journal of Materials Research (JMR) publishes the latest advances about the creation of new materials and materials with novel functionalities, fundamental understanding of processes that control the response of materials, and development of materials with significant performance improvements relative to state of the art materials. JMR welcomes papers that highlight novel processing techniques, the application and development of new analytical tools, and interpretation of fundamental materials science to achieve enhanced materials properties and uses. Materials research papers in the following topical areas are welcome. • Novel materials discovery • Electronic, photonic and magnetic materials • Energy Conversion and storage materials • New thermal and structural materials • Soft materials • Biomaterials and related topics • Nanoscale science and technology • Advances in materials characterization methods and techniques • Computational materials science, modeling and theory