Evaluating the exfoliation of two-dimensional materials with a Green's function surface model
Evaluating the exfoliation of two-dimensional materials with a Green's function surface model
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使用格林函数表面模型评估二维材料的剥落
DOI：
10.1103/physrevb.101.075416
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发表时间：
2020
影响因子：
3.7
通讯作者：
Liu Wuming
中科院分区：
文献类型：
--
作者：
An Yipeng;Hou Yusheng;Gong Shijing;Wu Ruqian;Zhao Chuanxi;Wang Tianxing;Jiao Zhaoyong;Wang Heyan;Liu Wuming
以往评价二维层状材料剥落的方法在计算效率上存在缺陷，并且不能描述具有半无限衬底的情况。基于格林函数表面(GFS)模型，我们发展了一种方法来有效地确定2D材料从其大块晶体或半无限衬底上剥离的倾向。通过构造合适的表面构型，我们可以比传统的平板模型更准确、更快速地计算剥离能。此外，GFS方法可以提供表面体系的角度分辨光电子能谱，以便直接与实验数据进行比较。我们的发现表明，GFS方法对于研究2D材料和各种表面问题是非常有效的。
Previous methods for the evaluation of the exfoliation of two-dimensional (2D) layered materials have drawbacks in computational efficiency and are unable to describe cases with semi-infinite substrates. Based on a Green's function surface (GFS) model, here we develop an approach to efficiently determine the tendency of exfoliation of 2D materials from their bulk crystals or semi-infinite substrates. By constructing appropriate surface configurations, we may calculate the exfoliation energy more precisely and quickly than the traditional way with the slab model. Furthermore, the GFS approach can provide angle-resolved photoemission spectroscopy of surface systems for direct comparison with experimental data. Our findings indicate that the GFS approach is powerful for studies of 2D materials and various surface problems.