Structural Characterization of Boron Sheets beyond the Monolayer and Implication for Experimental Synthesis and Identification.
Structural Characterization of Boron Sheets beyond the Monolayer and Implication for Experimental Synthesis and Identification.
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DOI：
10.1021/acs.langmuir.3c02573
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发表时间：
2023-11
期刊：
影响因子：
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通讯作者：
Panbin Ye;Jingyi Xiao;Junyu Fan;Jinghuang Chen;Nan Gao;Xiaowei Yang
中科院分区：
文献类型：
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作者：
Panbin Ye;Jingyi Xiao;Junyu Fan;Jinghuang Chen;Nan Gao;Xiaowei Yang
准自支化双分子膜硼烯的成功合成以其优异的物理性能引起了人们的广泛关注，并为未来的电子器件带来了巨大的希望。在这里，我们全面探索了六个单分子膜以外的硼层，并利用第一性原理计算作为实验参考，通过各种方法对它们进行了结构表征。在硼原子模型的基础上，模拟扫描隧道显微镜(STM)图像在不同的偏压下显示出不同的形貌，并由态密度和垂直方向上的高度差来解释。模拟的透射电子显微镜图像进一步探测了硼片内部的原子排列，弥补了STM图像的不足，更好地区分了不同相的硼片。通过电子局域函数和Mulliken键布居，双层体系中的层间耦合强度比三层体系中的要强。此外，模拟的X射线衍射和红外光谱显示了不同的特征峰和相应的振动模式，以进一步表征这些硼片。这些理论结果可以降低原始成本，并为实验合成和鉴定单层以上的硼片提供重要的指导。
The successful synthesis of quasi-freestanding bilayer borophene has aroused much attention for its superior physical properties and holds great promise for future electronic devices. Herein, we comprehensively explore six boron sheets beyond the monolayer and structurally characterize them via various methods using first-principles calculations for experimental references. On the basis of atomic models of borophenes, simulated scanning tunneling microscope (STM) images show different morphologies at different bias voltages and are explained by the partial densities of states and the height differences in the vertical direction. Simulated transmission electron microscope images further probe the internal atomic arrangement of boron sheets and compensate for the shortcomings of STM images to better distinguish different phases of boron sheets. The interlayer coupling strength is stronger in bilayer borophenes than in the three-layer system via the electron localization function and Mulliken bond population. In addition, simulated X-ray diffraction and infrared spectra show different characteristic peaks and corresponding vibrational modes to further characterize these boron sheets. These theoretical results can decrease the prime cost and provide vital guidance for the experimental synthesis and identification of boron sheets beyond the monolayer.