Chen Yuan-Tao, Gong Peng-Lai, Ren Yin-Ti, Hu Liang, Zhang Hu, Wang Jiang-Long, Huang Li, Shi Xing-Qiang
Key Laboratory of Optic-Electronic Information and Materials of Hebei Province, Institute of Life Science and Green Development, College of Physics Science and Technology, Hebei University, Baoding 071002, P.R. China.
Department of Physics, Southern University of Science and Technology, Shenzhen 518055, P.R. China.
J Phys Chem Lett. 2021 Dec 23;12(50):11998-12004. doi: 10.1021/acs.jpclett.1c03332. Epub 2021 Dec 10.
Recent studies have revealed that the interlayer interaction in two-dimensional (2D) layered materials is not simply of van der Waals character but could coexist with quasi-bonding character. Herein, we classify the interlayer quasi-bonding interactions into two main categories (I: homo-occupancy interaction; II: hetero-occupancy interaction) according to the occupancy of the involved energy bands near the Fermi level. We then investigate the quasi-bonding-interaction-induced band structure evolution of several representative 2D materials based on density functional theory calculations. Further calculations confirm that this classification is applicable to generic 2D layered materials and provide a unified understanding of the total strength of interlayer interaction, which is a synergetic effect of the van der Waals attraction and the quasi-bonding interaction. The latter is stabilizing in main category II and destabilizing in main category I. Thus, the total interlayer interaction strength is relatively stronger in category II and weaker in category I.
最近的研究表明，二维（2D）层状材料中的层间相互作用并非简单的范德华性质，而是可能与准键合性质共存。在此，我们根据费米能级附近所涉及能带的占据情况，将层间准键合相互作用分为两大类（I：同占据相互作用；II：异占据相互作用）。然后，我们基于密度泛函理论计算，研究了几种代表性二维材料的准键合相互作用诱导的能带结构演化。进一步的计算证实，这种分类适用于一般的二维层状材料，并提供了对层间相互作用总强度的统一理解，层间相互作用总强度是范德华吸引力和准键合相互作用的协同效应。后者在主要类别II中起稳定作用，而在主要类别I中起不稳定作用。因此，层间相互作用总强度在类别II中相对较强，而在类别I中较弱。
