Thermoelectric Properties of BeO and MgO Monolayers from First-Principles Calculations

IF 1.3 4区 工程技术 Q3 ENGINEERING, MECHANICAL Journal of Engineering Thermophysics Pub Date : 2024-04-10 DOI:10.1134/S1810232824010132
B. J. Abdullah
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Abstract

First-principles calculations based on density functional theory were used to examine the thermoelectric characteristics of BeO and MgO monolayers in the current study. The energy gap range of these two monolayers reveals the insulating properties of BeO and the semiconductor properties of MgO which is in agreement with those of the previously reported results. Following the band structure and related structure parameters the BoltzTrap method was used to determine the electronic transport coefficients based on Boltzmann transport theory. Calculations relating to thermoelectric characteristics are found in this perspective, including those relating to the Seebeck coefficient, the electrical conductivity, the electronic thermal conductivity, electron heat capacity, Hall coefficient, magnetic susceptibility, and figure of merit The crystal structure, internal energy, and electronegativity all have an impact on the characteristics of heat transport since there is a possibility of variable atomic diameters and the different in electron localization function. The MgO monolayer has a somewhat higher figure of merit than BeO due to MgO’s higher electron conductivity in comparison to BeO and its lower electron thermal conductivity values. The new findings can provide a fundamental understanding of thermoelectric transport and related applications for both BeO and MgO monolayers.

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根据第一原理计算得出的氧化铍和氧化镁单层的热电性能
摘要 本研究采用基于密度泛函理论的第一性原理计算来检验氧化铍和氧化镁单层膜的热电特性。这两种单层材料的能隙范围揭示了氧化铍的绝缘特性和氧化镁的半导体特性,这与之前报道的结果一致。根据带状结构和相关结构参数,采用 BoltzTrap 方法确定了基于玻尔兹曼输运理论的电子输运系数。晶体结构、内能和电负性都会对热传输特性产生影响,因为存在原子直径变化和电子定位功能不同的可能性。与氧化铍相比,氧化镁的电子传导率更高,而电子热传导率值更低,因此氧化镁单层的优越性略高于氧化铍。这些新发现有助于从根本上理解氧化铍和氧化镁单层的热电传输和相关应用。
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来源期刊
Journal of Engineering Thermophysics
Journal of Engineering Thermophysics THERMODYNAMICS-ENGINEERING, MECHANICAL
CiteScore
2.30
自引率
12.50%
发文量
0
审稿时长
3 months
期刊介绍: Journal of Engineering Thermophysics is an international peer reviewed journal that publishes original articles. The journal welcomes original articles on thermophysics from all countries in the English language. The journal focuses on experimental work, theory, analysis, and computational studies for better understanding of engineering and environmental aspects of thermophysics. The editorial board encourages the authors to submit papers with emphasis on new scientific aspects in experimental and visualization techniques, mathematical models of thermophysical process, energy, and environmental applications. Journal of Engineering Thermophysics covers all subject matter related to thermophysics, including heat and mass transfer, multiphase flow, conduction, radiation, combustion, thermo-gas dynamics, rarefied gas flow, environmental protection in power engineering, and many others.
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