APPLYING NANOMATERIAL STRUCTURE SIMULATION TECHNIQUES TO HPC, STUDY THE PROPERTIES WHEN POTASSIUM IS DOPED WITH 1D SILICENE

Abstract

In this project, we looked into the electronic and structural properties to find the best value for adding K atoms to a SiNR substrate by adsorption on the surface of a clean material. Special positions considered are peak, valley, bridge, and hollow to place K atoms with Si-Si bond lengths from 2.5 Å to 3.0 Å and choose the hollow position corresponding to the long bond. As a result, 2.29 Å reaches the optimum with the lowest energy of 1.66 eV; the magnetic moment has a value of 0.39 µB and has the most stable structure compared to other positions. Compound products produced after doping have a very diverse range of prohibitions, suitable for creating new-generation electronic systems or spin devices.