{"title":"通过 ab initio 研究探索三相二维 WTe2 的结构、电学和热电性能","authors":"","doi":"10.1016/j.physb.2024.416609","DOIUrl":null,"url":null,"abstract":"<div><div>In this study, the structural, electrical, and thermoelectric properties for three phases of two-dimensional <span><math><msub><mrow><mi>WTe</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> have been investigated using first-principles study and semiclassic Boltzmann theory. The results of the electronic density of states have represented band gaps of 1.026, 1.021, and 1.048 eV for phase 1, phase 2, and phase 3, respectively. Furthermore, the largest value of the Seebeck coefficient at 300 K belonged to phase 2 with a value of 1585.21 <span><math><mi>μ</mi></math></span>V/K at the chemical potential of 0.45 eV. In addition, the largest value of electrical conductivity per relaxation time was related to phase 1 at 300 K with the value of 3.42 × 10<sup>20</sup> <span><math><msup><mrow><mi>Ω</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> m<sup>−1</sup> s<sup>−1</sup> at the chemical potential of -1.94 eV. Moreover, the largest value of the thermoelectric power factor per relaxation time occurred for phase 1 at 700 K with a value of 48.62 × 10<sup>16</sup> <span><math><mi>μ</mi></math></span>W m<sup>−1</sup> K<sup>−2</sup> s<sup>−1</sup> at the chemical potential of -1.17 eV.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploration of structural, electrical, and thermoelectric properties of two-dimensional WTe2 in three phases through ab initio investigations\",\"authors\":\"\",\"doi\":\"10.1016/j.physb.2024.416609\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>In this study, the structural, electrical, and thermoelectric properties for three phases of two-dimensional <span><math><msub><mrow><mi>WTe</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> have been investigated using first-principles study and semiclassic Boltzmann theory. The results of the electronic density of states have represented band gaps of 1.026, 1.021, and 1.048 eV for phase 1, phase 2, and phase 3, respectively. Furthermore, the largest value of the Seebeck coefficient at 300 K belonged to phase 2 with a value of 1585.21 <span><math><mi>μ</mi></math></span>V/K at the chemical potential of 0.45 eV. In addition, the largest value of electrical conductivity per relaxation time was related to phase 1 at 300 K with the value of 3.42 × 10<sup>20</sup> <span><math><msup><mrow><mi>Ω</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> m<sup>−1</sup> s<sup>−1</sup> at the chemical potential of -1.94 eV. Moreover, the largest value of the thermoelectric power factor per relaxation time occurred for phase 1 at 700 K with a value of 48.62 × 10<sup>16</sup> <span><math><mi>μ</mi></math></span>W m<sup>−1</sup> K<sup>−2</sup> s<sup>−1</sup> at the chemical potential of -1.17 eV.</div></div>\",\"PeriodicalId\":20116,\"journal\":{\"name\":\"Physica B-condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-10-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica B-condensed Matter\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0921452624009505\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624009505","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
摘要
本研究采用第一性原理研究和半经典玻尔兹曼理论,对二维 WTe2 三相的结构、电学和热电性能进行了研究。电子态密度的结果表明,相 1、相 2 和相 3 的带隙分别为 1.026、1.021 和 1.048 eV。此外,在化学势为 0.45 eV 时,相 2 在 300 K 的塞贝克系数值最大,为 1585.21 μV/K。此外,在 300 K 时,化学势为 -1.94 eV 时,每个弛豫时间的最大电导率值与相 1 有关,其值为 3.42 × 1020 Ω-1 m-1 s-1。此外,在化学势为 -1.17 eV 时,相 1 在 700 K 时的单位弛豫时间热电功率因数值最大,为 48.62 × 1016 μW m-1 K-2 s-1。
Exploration of structural, electrical, and thermoelectric properties of two-dimensional WTe2 in three phases through ab initio investigations
In this study, the structural, electrical, and thermoelectric properties for three phases of two-dimensional have been investigated using first-principles study and semiclassic Boltzmann theory. The results of the electronic density of states have represented band gaps of 1.026, 1.021, and 1.048 eV for phase 1, phase 2, and phase 3, respectively. Furthermore, the largest value of the Seebeck coefficient at 300 K belonged to phase 2 with a value of 1585.21 V/K at the chemical potential of 0.45 eV. In addition, the largest value of electrical conductivity per relaxation time was related to phase 1 at 300 K with the value of 3.42 × 1020 m−1 s−1 at the chemical potential of -1.94 eV. Moreover, the largest value of the thermoelectric power factor per relaxation time occurred for phase 1 at 700 K with a value of 48.62 × 1016 W m−1 K−2 s−1 at the chemical potential of -1.17 eV.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces