Structural Determination of a Graphite/Hexagonal Boron Nitride Superlattice Observed in the Experiment
Structural Determination of a Graphite/Hexagonal Boron Nitride Superlattice Observed in the Experiment
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实验中观察到的石墨/六方氮化硼超晶格的结构测定
DOI：
10.1021/acs.inorgchem.0c03479
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发表时间：
2021
影响因子：
4.6
通讯作者：
Dongli Yu
中科院分区：
文献类型：
--
作者：
Qi Gao;Kun Luo;Feifei Ling;Quan Huang;Yang Zhang;Qiaoyi Han;Li Zhu;Yufei Gao;Zhisheng Zhao;Bo Xu;Julong He;Dongli Yu
先前的一项研究报道了通过横截面电子显微镜在特殊的多层异质结器件中观察到不明的石墨/六方氮化硼(HBN)超晶格结构[Haigh S.J.et al，NAT]。材料：2012，11,764-767]。在这封信中，我们设计并确认了两种可能的石墨/hBN超晶格结构(AA和AB)，这两种结构可能是前述实验观察到的结构。两种结构的生成热焓均为负值，表明它们可以像先前报道的那样成功地合成。结果还表明，两种结构均具有动力稳定性和弹性稳定性。重要的是，Aa和Ab的理论层间距分别为3.34和3.30？，与实验值3.32？相一致。模拟了这两种结构的X射线衍射图和拉曼光谱，以帮助区分它们。对石墨/hBN超晶格原子结构的研究为该材料的进一步研究和应用奠定了基础。
A previous study reported an observed unidentified graphite/hexagonal boron nitride (hBN) superlattice structure in special multilayer heterojunction devices via cross-sectional transmission electron microscopy [Haigh S. J.et al.,Nat. Mater.2012,11, 764–767]. In this letter, we designed and confirmed two possible graphite/hBN superlattice structures (AA and Ab), which were probably the structures observed by the aforementioned experiment. The formation enthalpies of both structures were negative, indicating that they could be successfully synthesized as the previous experiment reported. The results also showed that both structures possessed dynamic stability and elastic stability. Importantly, the theoretical interlayer distances of AA and Ab were 3.34 and 3.30 Å, respectively, which were consistent with the experimental value of 3.32 Å. The X-ray diffraction patterns and Raman spectra of both structures were simulated to aid in distinguishing them. This study on the atomic structure of the graphite/hBN superlattice lays a foundation for further research and application of this material.