engleski

Prediction and characterisation of low- dimensional structures of antimony, indium and aluminium

Since the discovery of graphene, a new field of two-dimensional (2D) materials research has opened up, with different types of two- dimensional materials subfields. One such subfield are the monoelemental two-dimensional materials, in analogue to graphene, e.g. silicene, phosphorene and borophene. We study possible two-dimensional allotropes of antinomy, indium and aluminium, called antimonene, indiene and aluminene, with structures chosen in analogue to other monoelemental two-dimensional materials due to the similarities in the valence electron configurations. Using density functional theory, lattice dynamics of structures are studied in a free-standing and strained forms. Some of the structures, such as α-In and α-Al, show stable lattice dynamics under imposed strain, giving hope for the experimental synthesis. As substrates are a critical component in synthesis of most two- dimensional materials, we have placed the proposed structures on the substrates Ag(111), Cu(111) and graphene. As lattice dynamics of antimonene allotropes are unstable under any imposed strain, interaction of the monolayer with the substrate is what stabilizes their structure. Our results for certain substrates are in agreement with experiment results for which allotrope forms on its surface. Potential substrates for experimental synthesis of α-In and α-Al are identified. We have obtained electronic band structures, optical and elastic properties of proposed materials. Electronic band structures, in part, confirm results of previous studies. Optical properties show similarities with other two-dimensional materials, such as strong anisotropy with regard to polarization of the incident electromagnetic wave. Elastic properties show similarities to other two- dimensional materials.

two-dimensional materials ; antimony ; indium ; aluminium ; density functional theory, strain engineering

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