First-principles study of structure, electrical and magnetic properties of Sc doped armchair Silicene nanoribbons

Abstract In this project, we studying the structural, electrical, and magnetic properties of adsorption of Sc on Armchair Silicene nanoribbons (ASiNRs) in three steps. The first, the hollow position is chosen from four positions bridge, hollow, valley, and top because adsorbed energy is the largest. The second, with the bond length, Si-Si is 2.36 Å, and adsorption energy – 4.18 eV is the best structure state. Finally, the high Sc atom on the surface ASiNRs 1.25 Å was optimized. The result after Sc adsorbed ASiNRs, new materials are semi-metal, they have a magnetic property as candidates for the spintronic device, the electronic device in future.