Applied the First Principles study structural and electronic properties of Cobalt-Adsorbed armchair silicene nanoribbons

Abstract

In this project, we investigated the optimal sites for the chemisorption of Co on pristine substrates armchair silicene nanoribbons (ASiNRs) to investigate the geometrical and electronic properties of the structures by applying first-principles calculations. The structural optimization was carried out by considering the best position of the Co above the peak, valley, bridge, and hollow positions, secondly, the Si-Si bond length, as well as the distance between Co and ASiNRs surface were also optimized. The calculation results show that the hollow position is the most favorable, meanwhile the Si-Si bond length of 2.31 A, and the height of 7.27 A result in the strongest chemisorption energy. The doped material is metallic and the configuration is almost as stable as the original structure with the bond length of 2.31 A, and the angle between Si atoms is 116046’. This result shows that Si can actively create new materials by hybridizing 4s and 3d orbital electrons with chemisorption between metals and primary semiconductor ASiNRs which is very useful in enriching the source of materials applied to the field of manufacturing electronic components, optoelectronics, and spintronics in the future.