Open AccessAb initio Study of the Electronic and Optical Properties of Stable Boron Sheet
Author(s) -
Aqeel M. Ali,
Ali H. AlMowali
Publication year - 2021
Publication title -
iraqi journal of science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.152
H-Index - 4
eISSN - 2312-1637
pISSN - 0067-2904
DOI - 10.24996/ijs.2021.62.12.9
Subject(s) - boron , materials science , condensed matter physics , fermi level , graphene , ab initio , semiconductor , lattice (music) , hexagonal lattice , electronic structure , molecular physics , nanotechnology , chemistry , physics , optoelectronics , organic chemistry , quantum mechanics , antiferromagnetism , acoustics , electron
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.