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AA-Stacked Borophene-Graphene Bilayer with Covalent Bonding: Ab Initio Investigation of Structural, Electronic and Elastic properties.
The Journal of Physical Chemistry Letters ( IF 5.7 ) Pub Date : 2020-06-25 , DOI: 10.1021/acs.jpclett.0c01443
A Kochaev 1 , K Katin 2, 3 , M Maslov 2, 3 , R Meftakhutdinov 1
Affiliation  

In this Letter, we study the structural, electronic, and elastic properties of single-layer striped borophene stacked on top of single-layer graphene. Through DFT calculation, we show that both the properties of striped borophene and graphene are not fully preserved in the novel heterostructure, which obviously depends on the nature of the chemical bond between the layers. The obtained phonon spectrum confirms the stability of this compound. The divergence of branches in the band structure appears below the Fermi level in the K point in the first Brillouin zone. Moreover, this heterostructure possesses excellent elastic properties and can be considered for use in the field of 2D acousto- and optoelectronics.

中文翻译:

具有共价键合的AA堆叠的硼镁-石墨烯双层:从头开始研究结构,电子和弹性性能。

在这封信中,我们研究了堆叠在单层石墨烯顶部的单层条纹硼苯的结构,电子和弹性性能。通过DFT计算,我们发现在新的异质结构中,条纹状的硼烯和石墨烯的性能均未完全保留,这显然取决于层之间化学键的性质。所获得的声子光谱证实了该化合物的稳定性。能带结构的分支发散出现在第一个布里渊区的K点的费米能级以下。此外,这种异质结构具有出色的弹性,可以考虑用于二维声光和光电子学领域。
更新日期:2020-07-16
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