基于密度泛函理论的新型有序双二维MXenes的热导率和电导率

IF 1.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Canadian Journal of Chemistry Pub Date : 2023-01-19 DOI:10.1139/cjc-2022-0070
Ekwevugbe Omugbe, O. Osafile, O. Nenuwe, E. Enaibe, E. E. Elemike
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引用次数: 1

摘要

本文利用密度泛函理论和恒定弛豫时间近似下的玻尔兹曼输运理论,研究了二维M3C2O2 MXene中过渡金属置换和有序对其电子结构、导热性和电导率的影响。我们通过表面和亚层调谐得到了以下氧功能化有序双金属MXenes Ti2YC2O2, Y2TiC2O2, Sc2YC2O2和Y2ScC2O2。结果表明,有序的MXenes产生了不同的电子结构和输运性质。根据弛豫时间计算得到的电子导热系数随绝对温度的升高而增大,而电导率随温度的升高而减小。与Ti2YC2O2和Y2ScC2O2 MXenes相比,Y2TiC2O2和sc2yc2o2各自的输运性能都得到了增强,这是因为它们的平方带速度、态密度和塞贝克系数都有所提高。一般来说,在这项工作中研究的MXene材料被发现具有金属性质,并且在费米能级周围存在能量重叠。计算得到的形成能支持所有材料的化学稳定性。
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Thermal and electrical transport conductivities of novel ordered double two-dimensional MXenes via density functional theory
In this paper, we examined the effects of transition metal replacement and ordering in 2D M3C2O2 MXene on the electronic structure, thermal and electrical conductivities using the density functional theory and also the Boltzmann transport theory within the constant relaxation time approximation. We derived the following oxygen functionalized ordered double metal MXenes Ti2YC2O2, Y2TiC2O2 Sc2YC2O2, and Y2ScC2O2 through the surface and sub-layer tuning. The results revealed that the ordered MXenes give rise to different electronic structure and transport properties. The electronic thermal conductivities obtained in terms of the relaxation time increase with increase in absolute temperature, while the electrical conductivities decrease with increase in temperature. The respective transport properties of Y2TiC2O2 and Sc2YC2O2were found to be enhanced due to the increased squared band velocity, density of state and low Seebeck coefficient compared to Ti2YC2O2 and Y2ScC2O2 MXenes. Generally, the MXene materials investigated in this work were found to possess metallic properties with the existence of energy overlap around the Fermi level. The computed formation energies support chemical stability in all the materials.
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来源期刊
Canadian Journal of Chemistry
Canadian Journal of Chemistry 化学-化学综合
CiteScore
1.90
自引率
9.10%
发文量
99
审稿时长
1 months
期刊介绍: Published since 1929, the Canadian Journal of Chemistry reports current research findings in all branches of chemistry. It includes the traditional areas of analytical, inorganic, organic, and physical-theoretical chemistry and newer interdisciplinary areas such as materials science, spectroscopy, chemical physics, and biological, medicinal and environmental chemistry. Articles describing original research are welcomed.
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