Dita Deme Degefa, Nebiyu Bogale Mereke, Mesfin Zewdu Biweta, Zeinu Ahmed Rabba, Mulualem Abebe Mekonnen
{"title":"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","authors":"Dita Deme Degefa, Nebiyu Bogale Mereke, Mesfin Zewdu Biweta, Zeinu Ahmed Rabba, Mulualem Abebe Mekonnen","doi":"10.1557/s43578-024-01402-9","DOIUrl":null,"url":null,"abstract":"<p>This research article explores the comprehensive characterization of Mg<sub>8</sub>Si<sub>4</sub> and Sr<sub>2</sub>Mg<sub>6</sub>Si<sub>8</sub> 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 Sr<sub>2</sub>Mg<sub>6</sub>Si<sub>8</sub> 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 Sr<sub>2</sub>Mg<sub>6</sub>Si<sub>8</sub> 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 × 10<sup>12</sup> WK<sup>−2</sup> m<sup>−1</sup> s<sup>−1</sup> at 700 K, highlighting its potential for thermoelectric applications.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\n","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Investigation of structural, electrical, dynamical, optical, and thermoelectric properties of Sr-doped Mg2Si systems using first-principles calculations\",\"authors\":\"Dita Deme Degefa, Nebiyu Bogale Mereke, Mesfin Zewdu Biweta, Zeinu Ahmed Rabba, Mulualem Abebe Mekonnen\",\"doi\":\"10.1557/s43578-024-01402-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>This research article explores the comprehensive characterization of Mg<sub>8</sub>Si<sub>4</sub> and Sr<sub>2</sub>Mg<sub>6</sub>Si<sub>8</sub> 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 Sr<sub>2</sub>Mg<sub>6</sub>Si<sub>8</sub> 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 Sr<sub>2</sub>Mg<sub>6</sub>Si<sub>8</sub> 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 × 10<sup>12</sup> WK<sup>−2</sup> m<sup>−1</sup> s<sup>−1</sup> at 700 K, highlighting its potential for thermoelectric applications.</p><h3 data-test=\\\"abstract-sub-heading\\\">Graphical abstract</h3>\\n\",\"PeriodicalId\":16306,\"journal\":{\"name\":\"Journal of Materials Research\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Materials Research\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1557/s43578-024-01402-9\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Materials Research","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1557/s43578-024-01402-9","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Investigation of structural, electrical, dynamical, optical, and thermoelectric properties of Sr-doped Mg2Si systems using first-principles calculations
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.
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