Applying the first principle to study the structure, electrical and magnetic properties of ASiNRs-doped Neodymium

Abstract

In this project, we investigated and investigated the optimal sites in the chemisorption of Neodymium (Nd) on armchair silicene nanoribbons (ASiNRs) to learn about the geometrical and electronic properties of the structures by applying these properties with first principle math. The survey has three steps. The first was to change the top, valley, bridge, and hollow positions to find optimazed positionThe results show that the Bridge position has the lowest absorbed energy value of -2.6eV, has the most stable structure, with the strongest magnetic moment of 4.68 μB, and a buckl degree of 0.69 Å; The Si-Si-Si bond angle at this time is 115053’ almost like the pristine case. The second was to change the Si-Si bondlength of ASiNRs the same purpose. Finally, we survey the distance from Nd atom to pristine adsorbent surface was decreased. The calculation results show that the valley position is the most ideal location, corresponding to the bond length of 2.26 Å and the optimal height of 2.11 Å resulting in a single material adsorption system for the new materials, different from other positions with bandgap changed. This result shows that the absorption method between metals and pristine semiconductor ASiNRs has opened up a very good direction, contributing to enriching the source of materials applied to the field of manufacturing electronic, optoelectronic, and spintronic components in the future.