Ab initio Study of the Electronic and Optical Properties of Stable Boron Sheet

Aqeel M.  Ali; Ali H.  Al-Mowali

doi:10.24996/ijs.2021.62.12.9

Authors

Aqeel M. Ali Polymer Research Center, University of Basrah, Basrah, Iraq https://orcid.org/0000-0002-8571-1367
Ali H. Al-Mowali Chemistry Department-College of Science-University of Basrah-Basrah-Iraq

DOI:

https://doi.org/10.24996/ijs.2021.62.12.9

Keywords:

Borophene, DFT, Band structure, Electonic properties, Optical properties

Abstract

Utilizing first principles calculations within PW91 exchange-correlation method, we investigated a boron sheet that exhibits related electronic properties. The 2-dimensional boron sheet is flattened and has an atomic structure where the pair cores of every three ordered hexagons within the hexagonal network are loaded up by extra atoms, which saves the triangular lattice symmetry. The boron sheet takes possession of intrinsic metal properties and the electronic bands are comparable to the bands of the graphene that are close to the Fermi level. The real and imaginary parts of the dielectric function show a metallic or semiconductor behaviour, depending on the electric field direction.