Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 12, Issue 50, Pages 11998-12004Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c03332
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Funding
- National Natural Science Foundation of China [11904154, 11774142]
- Natural Science Foundation of Hebei Province of China [A2021201001]
- Advanced Talents Incubation Program of the Hebei University [521000981390]
- Guangdong Provincial Key Laboratory of Energy Materials for Electric Power [2018B030322001]
- Shenzhen Basic Research Fund [JCYJ20180504165817769]
- Center for Computational Science and Engineering of Southern University of Science and Technology
- high-performance computing center of Hebei University
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Recent studies have discovered that interlayer interactions in two-dimensional layered materials can consist of both van der Waals forces and quasi-bonding character. The interactions are classified into two categories (I: homo-occupancy interaction; II: hetero-occupancy interaction) based on the occupancy of energy bands near the Fermi level. The classification provides a unified understanding of the total strength of interlayer interactions, which is a combination of van der Waals attraction and quasi-bonding interaction, showing different stabilizing effects in different categories.
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 H and destabilizing in main category I. Thus, the total interlayer interaction strength is relatively stronger in category II and weaker in category I.
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