Abstract
By performing a swarm-intelligent global structure search combined with first-principles calculations, a stable two-dimensional (2D) AlB3 heterostructure with directed, covalent Al–B bonds forms due to a nearly perfect lattice match between 2D borophene and the Al(111) surface. The AlB3 heterosheet with the P6mm space group is composed of a planar Al(111) layer and a corrugated borophene layer, where the in-plane coordinates of Al covalently link with the corrugated B atoms. The resulting structure shows a similar interlayer interaction energy to that of the Al(111) surface layer to the bulk and high mechanical and thermal stability, possesses multiple Dirac points in the Brillouin zone with a remarkably high Fermi velocity of 1.09 × 106 m s−1, which is comparable to that of graphene. Detailed analysis of the electronic structure employing the electron localisation function and topological analysis of the electron density confirm the covalent Al–B bond with high electron localisation between the Al and B centres and with only little interatomic charge transfer. The combination of borophene with metal monolayers in 2D heterostructures opens the door to a rich chemistry with potentially unprecedented properties.
Highlights
Two-dimensional (2D) heterostructures offer a plethora of opportunities to develop diverse functional devices by integrating highly disparate atomically-thin layers without considering the atomic commensurability such as that in layered bulk allotropes.[1]
By performing a swarm-intelligent global structure search combined with first-principles calculations, a stable two-dimensional (2D) AlB3 heterostructure with directed, covalent Al–B bonds forms due to a nearly perfect lattice match between 2D borophene and the Al(111) surface
The AlB3 heterosheet with the P6mm space group is composed of a planar Al(111) layer and a corrugated borophene layer, where the in-plane coordinates of Al covalently link with the corrugated B atoms
Summary
Two-dimensional (2D) heterostructures offer a plethora of opportunities to develop diverse functional devices by integrating highly disparate atomically-thin layers without considering the atomic commensurability such as that in layered bulk allotropes.[1] Their unique structures provide a full range of intriguing properties and make the heterostructures widely used as an essential building block for the generation of nanoscale devices.[2]. Studies of integrating heterostructures with borophene sheets are primarily limited This is partially because the fabrication of borophene signi cantly relies on metal surfaces and these substrates display an active catalytic reaction with the overlayer, making it rather challenging to transfer a freestanding borophene sheet to form a heterostructure. An active reaction at the metal surface sometimes can induce the realisation of novel 2D crystals. Considering the crucial role of metal substrates in fabricating 2D materials, it is of high interest to explore whether novel heterostructures can be realised when borophene is grown on various metal surfaces
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