Structural, Electronic and Magnetic Properties of Silicene Functionalized with 4d TM Atoms

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Authors

  • Seema Aggarwal
     Department of Physics, M. S. Ramaiah Institute of Technology, Bengaluru - 560054, Karnataka ,IN
  • Monica Anand
     Department of Mathematics, M. S. Ramaiah Institute of Technology, Bengaluru - 560054, Karnataka ,IN

DOI:

https://doi.org/10.18311/jmmf/2023/35796

Keywords:

Band Gap, Silicene, 4d Transition Metal Atoms

Abstract

The experimental realization of silicene has ignited a great deal of interest in researching its properties for utilization in device applications. Silicene is composed of a lattice of silicon. As a result, it can be integrated with contemporary circuitry structures, which are predominantly silicon-based. Therefore, investigating its characteristics, especially those of the bandgap, is pivotal. In the present work, the density functional theory approach is employed to examine the structural, electronic and magnetic characteristics of free-standing silicene doped with 4d Transition Metal (TM) atoms. Modelling is done for a 4x4 silicene supercell with a single vacancy. The resulting structure is, thus, doped with 4d transition metal atoms. Doping results in lattice distortion, as evidenced by the variance in Si-TM bond length relative to Si-Si bond length. The shortest bond length is noticed in the instance of Ru doping, thus demonstrating its strongest bonding with Si atoms. Doping causes the structure to become increasingly deformed, as proved by the elevation in buckling height as well. Except for Zr, Ru and Pd, which exhibit semiconductor behaviour, the 4d TM doping in silicene results in metallic characteristics as the bands cross the Fermi level in the majority of the configurations discussed here. A narrow band gap with a range of 2.1 to 252 meV is produced by doping silicene with Zr, Ru, and Pd. Magnetism is demonstrated by Nb, Mo, Tc, and Rh-doped structures, whereas the other structures are nonmagnetic. The presence of magnetism in these structures is primarily due to contributions from Si-3p, TM- 4d/5s orbitals, and their hybridization.

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Published

2023-12-20

How to Cite

Aggarwal, S., & Anand, M. (2023). Structural, Electronic and Magnetic Properties of Silicene Functionalized with 4d TM Atoms. Journal of Mines, Metals and Fuels, 71(10), 1424–1430. https://doi.org/10.18311/jmmf/2023/35796

Issue

Volume 71, Issue 10, October 2023

Section

Articles

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Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

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