QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: artingchen on March 1, 2011, 06:24
-
hi，
I recently calculated the energy band structure of B-doped armchair graphene ribbons, but I did not know how to analysis it. I have enclosed the figure of energy band structure of intrinsic and B-doped armchair graphene ribbons. In that figure, the left figure is for intrinsic armchair graphene ribbons and the right figure is B-doped armchair graphene ribbons. obviously intrinsic armchair graphene ribbons is a semiconductor, but is it B-doped armchair graphene ribbons semiconductor ? Is that can be deduced from the energy figure ? B-doped armchair graphene ribbons seems a metal, am I right ?
can any one help me to analysis it ? any suggestion is appreciated ! thank you !
-
For boron-doped graphene, you may find many theoretical works in literature:
1) Panchakarla et al, Synthesis, Structure and Properties of Boron and Nitrogen Doped Graphene, http://arxiv.org/abs/0902.3077 or Advanced Materials, Volume 21, Issue 46, pages 4726–4730, December 11, 2009
2) Yu et al, Electronic Properties of Nitrogen-/Boron-Doped, Graphene Nanoribbons With Armchair Edges, IEEE TRANSACTIONS ON NANOTECHNOLOGY, VOL. 9, NO. 1, JANUARY 2010
3) Martins et al, Electronic and Transport Properties of Boron-Doped Graphene Nanoribbons, Phys. Rev. Lett. 98, 196803 (2007)
4) Wu e tal, Light non-metallic atom (B, N, O and F)-doped graphene: a first-principles study, 2010 Nanotechnology 21, 505202
...
From these articles, you can catch some basic knowledges of the boron-doped graphene and these will be very helpful to analyze your results.
Basically, boron doping in graphene will introduce hole, namely, it is hole doping. Compared with the pure armchair graphene nanoribbon, the Fermi level is shifted down in the B-doped armchair graphene nanoribbon and the calculated band structure shows a metallic behavior.
-
For boron-doped graphene, you may find many theoretical works in literature:
1) Panchakarla et al, Synthesis, Structure and Properties of Boron and Nitrogen Doped Graphene, http://arxiv.org/abs/0902.3077 or Advanced Materials, Volume 21, Issue 46, pages 4726–4730, December 11, 2009
2) Yu et al, Electronic Properties of Nitrogen-/Boron-Doped, Graphene Nanoribbons With Armchair Edges, IEEE TRANSACTIONS ON NANOTECHNOLOGY, VOL. 9, NO. 1, JANUARY 2010
3) Martins et al, Electronic and Transport Properties of Boron-Doped Graphene Nanoribbons, Phys. Rev. Lett. 98, 196803 (2007)
4) Wu e tal, Light non-metallic atom (B, N, O and F)-doped graphene: a first-principles study, 2010 Nanotechnology 21, 505202
...
From these articles, you can catch some basic knowledges of the boron-doped graphene and these will be very helpful to analyze your results.
Basically, boron doping in graphene will introduce hole, namely, it is hole doping. This is why the Fermi level is shifted down in the B-doped armchair graphene nanoribbon and the calculated band structure shows a metallic behavior.
Can the high concentration of B atom account for this ?
-
The behavior (hole doping) of boron doping in graphene is not affected by the concentration of boron dopant. The concentration of boron dopant can affect how much the Fermi level is shifted down, i.e., how many holes are introduced.
-
Hi ,
Can u please tell me how did you do doping of graphene layer.