Study on Physical Properties of Silicene Nanoribbons Doped As
Year: 2024
Type: article
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-3px, Si-3py, As-4s, As-4px, and As-4py orbitals are relatively stronger than the π bonds formed by Si-3pz and As-4pz orbitals. Additionally, a distinct correlation is observed between spin-up and spin-down states around the As atoms.
Source: Materials science forum
DOI: 10.4028/p-mjboa3
Author: Minh Tien Tran
Institution: Thu Dau Mot University
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4405292974