On the Nature of Interlayer Bonds in Two-dimensional Materials
arXiv:2304.03558 · doi:10.1021/acs.jpcc.3c01248
Abstract
The role of interlayer bonds in the two-dimensional (2D) materials "beyond graphene" and so-called van der Waals heterostructures is vital, and understanding the nature of these bonds in terms of strength and type is essential due to a wide range of their prospective technological applications. However, this issue has not yet been properly addressed in the previous investigations devoted to 2D materials. In our work, by using first-principles calculations we perform a systematic study of the interlayer bonds and charge redistribution of several representative 2D materials that are traditionally referred as van der Waals systems. Our results demonstrate that one can distinguish three main types of inter-layer couplings in the considered 2D structures: one atom thick membranes bonded by London dispersion forces (graphene, hBN), systems with leading electrostatic interaction between layers (diselenides, InSe and bilayer silica) and materials with so-called dative or coordination chemical bonds between layers (ditelurides). We also propose a protocol for recognising the leading type of interlayer bonds in a system that includes comparison of interlayer distances, binding energies and redistribution of the charge densities in interlayer space. Such an approach is computationally cheap and can be used to further prediction of chemical and physical properties such as charge density waves (CDW), work function and chemical stability at ambient conditions.
arXiv comment35 pages, 6 figures, 3 tables
References in corpus (22)
- Electric Field Effect in Atomically Thin Carbon Films
- Van der Waals heterostructures
- 2D materials and van der Waals heterostructures
- The structure of suspended graphene sheets
- Germanene: a novel two-dimensional Germanium allotrope akin to Graphene and Silicene
- Graphene Oxidation: Thickness Dependent Etching and Strong Chemical Doping
- On the roughness of single- and bi-layer graphene membranes
- Surface energies, work functions, and surface relaxations of low index metallic surfaces from first-principles
- Electrons and phonons in single layers of hexagonal indium chalcogenides from ab initio calculations
- Electronic properties of bilayer and multilayer graphene
- Observation of charge density wave order in 1D mirror twin boundaries of single-layer MoSe2
- Novel Two-Dimensional Silicon Dioxide with in-plane Negative Poisson's Ratio
- Unique gap structure and symmetry of the charge density wave in single-layer VSe
- Electron Thermionic Emission from Graphene and a Thermionic Energy Converter
- Reliably Counting Atomic Planes of Few-Layer Graphene (n>4)
- Temperature Dependent Mean Free Path Spectra of Thermal Phonons Along the c-axis of Graphite
- Heterostructures of graphene and hBN: electronic, spin-orbit, and spin relaxation properties from first principles
- Emergent superconductivity in two-dimensional NiTe crystals
- Structural phase transitions in VSe2: energetics, electronic structure and magnetism
- Direct growth of germanene at interfaces between van der Waals materials and Ag(111)
- Correlating Structural, Electronic, and Magnetic Properties of Epitaxial VSe2 Thin Films
- Modelling of epitaxial graphene functionalization