APPLYING THE DFT METHOD, CONSIDER THE PROPERTIES OF Sc DOPED WITH ASiNRs

By Thanh Tung Nguyen, Huynh Minh Phu
DOI: 10.37550/tdmu.EJS/2024.02.543

Investigating the characteristics of the three-step sorption of Sc on armchair silicene nanoribbons is the aim of this study. Since absorbed energy is the largest of the bridge, hollow, valley, and top positions, the hollow position is selected first. The structural state of the second step has an energy of adsorption of 4.18 Å and a bond length of 2.36 Å for Si-Si. Finally, ASiNRs with a high Sc atom had their 1.25 Å surface modified. Adsorbed ASiNRs resulted in new materials with semi-metal and magnetic characteristics, suggesting potential use in spintronic and electronic devices in the future.