Calculations of Structural and Electronic Properties of Novel Two-Dimensional Planar Aluminum Nitride Allotropes

Subject Areas : Nanotechnologie

Behnam Kazempour ^{1 *}

1 - Department of Physics, Ah.C., Islamic Azad University, Ahar, Iran

Received: 2025-05-17 Accepted : 2025-08-17 Published : 2025-10-19

Keywords: Aluminum nitride allotropes, Band structure, Structural and electronic properties, First principles calculations, Density functional theory,

Abstract :

In this paper, using first principles calculations method based on density functional theory, in order to predict the existence possibility or the ability to synthesize of two-dimensional planar allotropes of aluminum nitride as well as their structural and electronic properties, systematic studies have been done. The investigated systems are included six allotropes in which the atoms of aluminum and nitrogen participate in chemical bonds with  and  hybridization. After the structural relaxation, all these allotropes despite the less stable than the famous graphene-like aluminum nitride allotrope, still retain their original structure. The amount of the structural stability of these allotropes depends on the hybridization of constituent atoms and the number density of atoms per their unit cell. Regardless of the structure type and the hybridization of atoms, all these allotrope are semiconductors but the amount and type of energy gap is different for different structures.

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