论文标题
用绿色功能表面模型评估二维材料的去角质
Evaluating the exfoliation of two-dimensional materials with a Green's function surface model
论文作者
论文摘要
先前评估二维（2D）分层材料去角质的方法具有计算效率的缺点，并且无法描述半无限底物的病例。基于绿色的功能表面（GFS）模型，我们在这里开发了一种新的方法，以有效地确定从其大量晶体或半侵入底物中去角质造成2D材料的趋势。通过构建适当的表面配置，我们可以比使用板模型更精确和迅速地计算出去角质能。此外，GFS方法可以提供表面系统的角度分辨光发射光谱（ARPE），以直接与实验数据进行比较。我们的发现表明，GFS方法对于2D材料和各种表面问题的研究非常有力。
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 a new 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 (ARPES) 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.
