TY - JOUR
T1 - Single-Walled boron nitride nanotubes interaction with nickel, titanium, palladium, and gold metal atoms- A first-principles study
AU - Kayang, K. W.
AU - Nyankson, E.
AU - Efavi, J. K.
AU - Abavare, E. K.K.
AU - Garu, G.
AU - Onwona-Agyeman, B.
AU - Yaya, A.
N1 - Publisher Copyright:
© 2019 The Author(s)
PY - 2019/9
Y1 - 2019/9
N2 - Ab initio calculations based on density functional theory was carried out to study the electronic properties of (3,3), (4,2), (5,2) and (6,0) boron nitride nanotubes when interacting with nickel, titanium, palladium and gold metal atoms. These interactions occurred via adsorption, intercalation, nitrogen substitutional doping and boron substitutional doping. The wide band gaps intrinsic to the pristine boron nitride nanotubes were successfully tuned upon interaction with the metal atoms irrespective of the type of interactions. However, for most of the interactions that occurred via intercalation and nitrogen substitutional doping, the boron nitride nanotube was found to possess semi-metallic properties. More states were added in the density of states upon interaction in which the d orbital of the transition metal atoms was found to be the major contributor to the increase in density of states.
AB - Ab initio calculations based on density functional theory was carried out to study the electronic properties of (3,3), (4,2), (5,2) and (6,0) boron nitride nanotubes when interacting with nickel, titanium, palladium and gold metal atoms. These interactions occurred via adsorption, intercalation, nitrogen substitutional doping and boron substitutional doping. The wide band gaps intrinsic to the pristine boron nitride nanotubes were successfully tuned upon interaction with the metal atoms irrespective of the type of interactions. However, for most of the interactions that occurred via intercalation and nitrogen substitutional doping, the boron nitride nanotube was found to possess semi-metallic properties. More states were added in the density of states upon interaction in which the d orbital of the transition metal atoms was found to be the major contributor to the increase in density of states.
KW - Band gap
KW - Boron nitride nanotubes
KW - Density functional theory
KW - Fermi energy
KW - Transition metals
UR - http://www.scopus.com/inward/record.url?scp=85121569882&partnerID=8YFLogxK
U2 - 10.1016/j.rinma.2019.100029
DO - 10.1016/j.rinma.2019.100029
M3 - Article
AN - SCOPUS:85121569882
SN - 2590-048X
VL - 2
JO - Results in Materials
JF - Results in Materials
M1 - 100029
ER -