Interlayer Quasi-Bonding Interactions in 2D Layered Materials: A Classification According to the Occupancy of Involved Energy Bands

Chen, Yuan-Tao1,2; Gong, Peng-Lai1,2; Ren, Yin-Ti2; Hu, Liang2; Zhang, Hu1; Wang, Jiang-Long1; Huang, Li2,3; Shi, Xing-Qiang1

2021-12-01

10.1021/acs.jpclett.1c03332

Journal of Physical Chemistry Letters   影响因子和分区

1948-7185

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.

SCI ; EI

英语

NI论文

通讯

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]

Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics

Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical

WOS:000731126500001

AMER CHEMICAL SOC

20215211385547

Band structure ; Chemical bonds ; Density functional theory

Physical Chemistry:801.4 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4 ; Solid State Physics:933

Web of Science

1.Hebei Univ, Key Lab Opt Elect Informat & Mat Hebei Prov, Inst Life Sci & Green Dev, Coll Phys Sci & Technol, Baoding 071002, Peoples R China
2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China
3.Guangdong Prov Key Lab Energy Mat Elect Power, Shenzhen 518055, Peoples R China

Chen, Yuan-Tao,Gong, Peng-Lai,Ren, Yin-Ti,et al. Interlayer Quasi-Bonding Interactions in 2D Layered Materials: A Classification According to the Occupancy of Involved Energy Bands[J]. Journal of Physical Chemistry Letters,2021,12:11998-12004.

Chen, Yuan-Tao.,Gong, Peng-Lai.,Ren, Yin-Ti.,Hu, Liang.,Zhang, Hu.,...&Shi, Xing-Qiang.(2021).Interlayer Quasi-Bonding Interactions in 2D Layered Materials: A Classification According to the Occupancy of Involved Energy Bands.Journal of Physical Chemistry Letters,12,11998-12004.

Chen, Yuan-Tao,et al."Interlayer Quasi-Bonding Interactions in 2D Layered Materials: A Classification According to the Occupancy of Involved Energy Bands".Journal of Physical Chemistry Letters 12(2021):11998-12004.