Engineering of Structural, Magnetic and Electronic Properties of Planar Aluminene through Transition Metal Doping: An ab initio Study

Pape SENE

Résumé


Aluminene, a two-dimensional material composed solely of aluminum atoms, has recently attracted considerable attention due to its remarkable stability and intriguing electronic features. In this work, we focus on the effects of doping planar aluminene with 3d and 4d transition metals, using first-principles calculations based on density functional theory (DFT) as implemented in Quantum ESPRESSO with Projector Augmented Wave (PAW)PAW, , Optimized Norm-Conserving Vanderbilt (ONCV)ONCV and Ultrasoft USPP pseudopotentials. Pseudopotentials (USPP).

The results reveal that transition metal doping significantly modifies the structural, electronic, and magnetic properties of aluminene. Structural analysis indicates that while certain dopants preserve the near-hexagonal geometry, others induce strong distortions that alter the lattice parameters and bond angles. From the electronic perspective, all doped systems maintain their metallic nature, although the band structures and densities of states (DOS and PDOS) show pronounced dopant-dependent features.

A particularly notable effect is the emergence of magnetism with specific transition metal dopants, such as V, Cr, Mn, Fe, Mo, and Nd, which generate substantial magnetic moments, reaching up to 5.38 µB/cellμ_B⁄cell in the case of manganese. Conversely, dopants such as Sc, Ti, Cu, and Zn maintain a non-magnetic state. The binding energies further highlight the diverse chemical stability of the different configurations, reflecting the strength of interaction between the dopant and the aluminene host lattice.

These findings provide valuable insights into the tunability of aluminene through transition metal doping and open perspectives for its exploitation in spintronic devices.


Mots-clés


Planar aluminene, transition metals, DFT, stability, magnetic properties, electronic properties, spintronics.

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Références


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