Structural and electronic properties of Si-decorated borophene χ3
Paper ID : 1253-ICNS
farideh zergani1, Zahra Tavangar *2
1kashan university
2Department of Physical Chemistry, Faculty of Chemistry, University of Kashan, Iran
Borophene χ3 is one of the new synthesized 2D material with unique physical and chemical properties which attracted more attention. Here, we will be exploring the effect of Si-decoration on Borophene χ3. First, using the DFT calculations, the adsorption sites were studied and it was found that the best adsorption site was on the hexagonal hole vacancy with -4.28 eV adsorption energy. Then for investigation of the nature of these strong bonds, the CDD and Bader charge analysis were done. The results showed charge positivity in the Si atom and an accumulation of the charge density between the Si atom and the boron surface. DOS and PDOS analyses have done to study the effect of Si decoration on the electronic properties of the surface. An enhancement on the metallic characteristic which was mainly due to the p orbitals of the Si atom was observed. The boundary orbitals were analyzed to further investigation of the results.
DFT calculations; 2D material; borophene χ3; Si-decorated; adsorption
Status : Abstract Accepted (Poster Presentation)