Comparison of Properties of Silicon Nanoribbon Materials Adsorbed One and Two Lithium Atoms

This paper presents the results of research on pristine armchair-side silicene nanoribbons (ASiNR) and zigzag (ZSiNR) systems, adsorbing one (ASiNR-1Li, ZSiNR-1Li) and two lithium atoms (ASiNR-2Li, ZSiNR-2Li). The adsorption site is placed at the optimal position known as the “hollow” site. The VASP (Vienna Ab Initio Simulation Package) quantum simulation program, based on density functional theory (DFT), is used for the calculations. Basic structural parameters such as the lengths of the sides of the hexagonal ring and the buckling are investigated. Electronic properties, such as the electron band structure, density of states, charge density distribution, and electron displacement, were also investigated. The results have shown changes in the structure of the atomic system after adsorption. ASiNR exhibits a band gap of more than 0.2 eV, with a major contribution from Si-3px3py orbitals compared to other orbitals. A mixed hybridization of sp2 and sp3 occurs in some specific regions. There is an electron shift from one region to another, creating several holes and regions of greater electron density around the adsorbed adatom.