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镓替代对无隙半导体VAl电子和热电性能的影响。

Effects of Ga substitution on electronic and thermoelectric properties of gapless semiconductor VAl.

作者信息

Chen Xiaorui, Huang Yuhong, Liu Jing, Yuan Hongkuan, Chen Hong

机构信息

School of Physical Science and Technology, Southwest University Chongqing 400715 China

出版信息

RSC Adv. 2019 Jan 29;9(7):3847-3855. doi: 10.1039/c8ra10471a. eCollection 2019 Jan 25.

DOI:10.1039/c8ra10471a
PMID:35518079
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9060434/
Abstract

Thermoelectric properties of the antiferromagnetic (AF) gapless semiconductor (GS) VAl were optimized by substituting Al with the isoelectric element Ga in the D0 structure. Structural and mechanical stability, electronic structure and transport properties of VAl Ga ( = 0.25, 0.5, 0.75 and 1) compounds have been studied based on first-principles calculations with the combination of the semi-classical Boltzmann theory and deformation potential theory. All the compounds are structurally and mechanically stable gapless semiconductors. The Ga substitution for Al leads to an appreciably decreased thermal conductivity and an undesirable decrease in power factor, but contributes more to the decreased thermal conductivity. Consequently, the figure of merit () is effectively improved in VAlGa and VGa compounds with respect to VAl.

摘要

通过在D0结构中用等电元素Ga替代Al，优化了反铁磁（AF）无隙半导体（GS）VAl的热电性能。基于第一性原理计算，并结合半经典玻尔兹曼理论和形变势理论，研究了VAlGa （ = 0.25、0.5、0.75和1）化合物的结构和力学稳定性、电子结构及输运性质。所有化合物均为结构和力学稳定的无隙半导体。用Ga替代Al会导致热导率显著降低以及功率因数出现不理想的下降，但对热导率降低的贡献更大。因此，相对于VAl，VAlGa和VGa化合物的优值（）得到了有效提高。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eaf8/9060434/9610d15bfa1e/c8ra10471a-f7.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/eaf8/9060434/9610d15bfa1e/c8ra10471a-f7.jpg

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