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

EasyChair Preprint 12224

Abstract

This paper presents the results of research on pristine armchair-side silicene nanoribbon (ASiNR) and zigzag (ZSiNR) systems, adsorption one (ASiNR-1Li, ZSiNR-1Li) and two Lithium atoms (ASiNR-2Li, ZSiNR-2Li). The adsorption site is placed at the optimal position as “hollow”. The VASP (Vienna Ab Initio Simulation Package) quantum simulation program based on density functional theory (DFT) is used for the calculations. The basic structural parameters as the lengths of the sides of the hexagonal ring, and the buckling are investigated. Electronic properties such as electron band structure, density of state, charge density distribution, electron displacement were also investigated. The results have shown that there are change in the structure of the atomic system after adsorption. The ASiNR has a band gap of more than 0.2 eV. The contribution of Si-3px3py orbitals is major compared to other orbitals. There is a mixed hybridization of sp2 and sp3 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 absorbing.

Keyphrases: Lithium, Silicene nanoribbons, atomic adsorption, band structure, density of states

@booklet{EasyChair:12224,
  author    = {Dang Phuc Kien-Cuong and Tran Minh-Tien},
  title     = {Comparison of Properties of Silicon Nanoribbon Materials Adsorbed One and Two Lithium Atoms.},
  howpublished = {EasyChair Preprint 12224},
  year      = {EasyChair, 2024}}