期刊
ACS NANO
卷 4, 期 12, 页码 7619-7629出版社
AMER CHEMICAL SOC
DOI: 10.1021/nn102369r
关键词
graphene; electronic structures; density functional theory; nanoelectronics; doping
类别
资金
- National Natural Science Foundation of China [50525204, 50832001, 50902057, 200801830025]
- Ministry of Education, Science and Technology Development Programmer of Jilin Province [20090703]
- Program for Changjiang Scholars and Inovative Research Team in University (PCSIRT)
- Jilin University, China
We investigate the effect of N/B doping on the electronic properties for a zero-dimensional zigzag-edged triangular graphene, wherein two sets of sublattices are unbalanced, using density functional theory (DFT). We find that the substitutional N/B atom energetically prefers to distribute in the major sublattice. After the N/B doping, the net spin for triangular graphene is reduced and full or partial depolarization occurs depending on doping sites. Our OFT calculations show that the triangular graphene with N/B doped in the major sublattice has a larger energy gap, and the electronic properties depend on the doping position. There is an impurity state below or above the Fermi level for the N/B-doped triangular graphene, depending on the sublattice at which the dopant locates. The dependence of the electronic properties on doping position is attributed to the competition between the Coulomb attraction of N+ (B-) and the correlation with nonbonding states for the extra charge introduced by the N/B atom.
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