STUDYING THE STRUCTURAL, ELECTRICAL, AND MAGNETIC CHARACTERISTICS OF ASiNRS-DOPED NEODYMIUM USING THE FIRST PRINCIPLE

Abstract

There have been many applied studies on Nd in medicine, cooling techniques due to large amplitude changes in specific heat capacity, making glass pigments, making laser materials, and many other fields. However, there have been no specific studies on the structural and electronic properties related to the band gap. In this study, we investigated the optimization of Nd adsorption on Armchair nanoribbon silicene substrate. The research was carried out in three steps. The first step is to change the Nd atom through the four positions (top, valley, hollow, and bridge) to determine the optimal position. As a result, the bridge site has a magnetic moment of 4.68 µB and a locking degree of 0.69 Ǻ, has the lowest absorbed energy value of -2.6 eV, and has the most stable structure. Second step, we varied the Si-Si bond length of silicene for the same target, resulting in choosing the optimal bond length of 2.27 Ǻ. Finally, we consider the distance between the Nd atom and the silicene surface and determine that with the same bond length 2.27 Ǻ, the result obtained at a height of 2.11 Ǻ occurs most optimally. This result proves that silicene-doped Nd is very promising as a material for making visible sensors and spin motors in the future.