Study on Physical Properties of Silicene Nanoribbons Doped As

Abstract:

The paper presents research findings on the structure of armchair silicene nanoribbons doped with arsenic (As) by using density functional theory and the quantum simulation program VASP. The identified electrical and magnetic properties include the electronic band structure, electronic density of states, charge density distribution, spin density distribution, and wave function characteristics. The results indicate that the ASiAsNR structure exhibits metallic properties. Near the Fermi level, contributions from both Si and As are predominant, with Si contributing more near the Fermi level and As contributing more below it. There is a notable electronic density of states around the Fermi level. The findings also show that the σ bonds formed by Si-3s, Si-3p_x, Si-3p_y, As-4s, As-4p_x, and As-4p_y orbitals are relatively stronger than the π bonds formed by Si-3p_z and As-4p_z orbitals. Additionally, a distinct correlation is observed between spin-up and spin-down states around the As atoms.

• Periodical: Materials Science Forum (Volume 1134)
• Pages: 23-30
• DOI: https://doi.org/10.4028/p-mJBoa3
• Online since: December 2024
• Authors: Minh Tien Tran*
• Keywords: ASiNRs, Doped As, Electronic Properties, Magnetic Properties, VASP

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