The members of the group of heteroatomic binary VA–VA compounds consist of multivalent atoms with nonmetallic (N and P), semimetallic (As), and metallic (Sb and Bi) behavior; versatile sp2-type versus sp3-type hybridizationHybridization; and several types of bonding, such as covalent, ionic, and metallic bondingMetallic bonding. The most widely investigated phases are buckled and asymmetric washboard structures owing to their better energetic stability. The different atom sizes in mixed compounds reduce the symmetry of the networks, which are no longer centrosymmetric. Furthermore, ionic contributions to bonding occur by charge transfer due to the different electronegativitiesElectronegativities of the elements. Atom size and electronegativity are important elemental properties, controlling the physicochemical behavior of these binary compounds. Combining elementsFinite elements with selected atom size and electronegativity allows band gap engineering of the heteroatomic monolayers. The compounds discussed in the following chapter are energetically stable, with negative cohesive energies, and dynamically stable as free-standing monolayersFree-standing monolayer or as adsorbate on a suitable substrate. Eventually, molecular dynamics (MD)Molecular Dynamics (MD) simulations confirmed the thermal stabilityThermal stability at finiteFinite elements temperatures. There are no reports on the synthesisSynthesis of these compounds, even in stabilized adsorbed form. The published structural data are in good agreement; however, large deviations of more than a factor of two exist for the pertinent cohesive energies, despite the use of standard density functional theory (DFT)Density Functional Theory (DFT) with the generalized gradient approximation (GGA)Generalized gradient approximation (GGA) and Perdew–Burke–Ernzerhof (PBE) approach. Here, the medium cohesive energies are preferred, which allow a consistent straightforward description of all available information. The heavier compounds of these monolayers, with an anisotropic electronic structure and lone electron pairsLone electron pair, are 2D ferroelectric materials with spontaneous electric polarizationSpontaneous electric polarization that can be switched by an electric field. For example, aw SbN and aw BiN are excellent candidates for integrated ferroelectric devices such as nonvolatile memory devices and field-effect transistors. Furthermore, various compounds are topological insulators (TIs) and exhibit the quantum spin Hall (QSH) effect, endowing these 2D materials with potential applications in dissipationless electronics and topical quantum computing.

Binary Heteroelemental Group VA–VA Monolayers

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发表日期：

2025年

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Peter Hess

摘要

The members of the group of heteroatomic binary VA–VA compounds consist of multivalent atoms with nonmetallic (N and P), semimetallic (As), and metallic (Sb and Bi) behavior; versatile sp2-type versus sp3-type hybridizationHybridization; and several types of bonding, such as covalent, ionic, and metallic bondingMetallic bonding. The most widely investigated phases are buckled and asymmetric washboard structures owing to their better energetic stability. The different atom sizes in mixed compounds reduce the symmetry of the networks, which are no longer centrosymmetric. Furthermore, ionic contributions to bonding occur by charge transfer due to the different electronegativitiesElectronegativities of the elements. Atom size and electronegativity are important elemental properties, controlling the physicochemical behavior of these binary compounds. Combining elementsFinite elements with selected atom size and electronegativity allows band gap engineering of the heteroatomic monolayers. The compounds discussed in the following chapter are energetically stable, with negative cohesive energies, and dynamically stable as free-standing monolayersFree-standing monolayer or as adsorbate on a suitable substrate. Eventually, molecular dynamics (MD)Molecular Dynamics (MD) simulations confirmed the thermal stabilityThermal stability at finiteFinite elements temperatures. There are no reports on the synthesisSynthesis of these compounds, even in stabilized adsorbed form. The published structural data are in good agreement; however, large deviations of more than a factor of two exist for the pertinent cohesive energies, despite the use of standard density functional theory (DFT)Density Functional Theory (DFT) with the generalized gradient approximation (GGA)Generalized gradient approximation (GGA) and Perdew–Burke–Ernzerhof (PBE) approach. Here, the medium cohesive energies are preferred, which allow a consistent straightforward description of all available information. The heavier compounds of these monolayers, with an anisotropic electronic structure and lone electron pairsLone electron pair, are 2D ferroelectric materials with spontaneous electric polarizationSpontaneous electric polarization that can be switched by an electric field. For example, aw SbN and aw BiN are excellent candidates for integrated ferroelectric devices such as nonvolatile memory devices and field-effect transistors. Furthermore, various compounds are topological insulators (TIs) and exhibit the quantum spin Hall (QSH) effect, endowing these 2D materials with potential applications in dissipationless electronics and topical quantum computing.