Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons

被引:20
作者
Javan, Masoud [1 ]
Jorjani, Roza [1 ]
Soltani, Ali Reza [2 ]
机构
[1] Golestan Univ, Dept Phys, Fac Sci, Gorgan, Golestan, Iran
[2] Golestan Univ Med Sci, Golestan Rheumatol Res Ctr, Gorgan, Golestan, Iran
关键词
Graphene nanoribbon; Quantum transmission; Nitrogen and boron doping; TRANSPORT-PROPERTIES;
D O I
10.1007/s00894-020-4307-x
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
The electronic properties of the graphene nanoribbons (GNR) with armchair chirality were studied using the density functional theory (DFT) combined with non-equilibrium green's function method (NEGF) formalism. The role of donor and acceptor dopants of nitrogen and boron was studied separately and also in the situation of co-doping. The charge density, electronic density of states (DOS), and transmission coefficient at different bias voltages are presented for comparison between pure and doped states. It was found that this doping plays the main role in the distortion of the GNR lattices for cases of B and N as it affects straightly on the DOS and transmission coefficient of the systems under study. The band structure of edge was engineered by differently selecting the doping positions of B, N, and B-N hexagonal rings and it was found that there are significant changes in the electronic properties of these systems due to doping. This study can be used for developing GNR device based on doping B and N atoms.
引用
收藏
页数:10
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