Abstract
Abstract
In this work, the effects of hydrogen (H) and oxygen (O) adsorption on the electronic and magnetic properties of graphene-like boron arsenide (BAs) monolayer are investigated using first-principles calculations. Pristine monolayer is a non-magnetic two-dimensional (2D) material, exhibiting direct gap semiconductor character with band gap of 0.75 (1.18) eV as calculated by generalized gradient approximation with Perdew–Burke–Ernzerhof (HSE06) functional. Four high-symmetry adsorption sites are considered, including on-top of B atom (
T
B
), on-top of As atom (
T
A
s
), on-top of hollow site (
T
H
), and on-top of bridge site (
T
b
r
i
d
g
e
). Using the criterion of adsorption energy, it is found that
T
B
and
T
b
r
i
d
g
e
sites are favorable adsorption sites for H and O adatom, respectively. The analysis of electronic interactions indicate the charge transfer from host BAs monolayer to both adatoms. H adsorption conducts to the emergence of magnetic semiconductor nature in BAs monolayer with a total magnetic moment of 1.00
μ
B
. Herein, the magnetism is originated mainly from H adatom and its neighbor As atoms. In contrast, the non-magnetic nature of BAs monolayer is preserved upon absorbing O atoms. In this case, the energy gap exhibits a slight reduction of 4%. Further, the effects of adatom coverage are also analyzed. The presented results suggest an effective modification of ground state electronic properties, as well as induction of new feature-rich properties to make new multifunctional 2D materials from non-magnetic BAs monolayer.
Subject
Condensed Matter Physics,General Materials Science