Department of Materials Science, Key Laboratory of Mobile Materials, MOE, State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China.
ACS Nano. 2010 Dec 28;4(12):7619-29. doi: 10.1021/nn102369r. Epub 2010 Nov 19.
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 DFT 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.
我们使用密度泛函理论（DFT）研究了 N/B 掺杂对二维锯齿形边缘三角形石墨烯电子性质的影响，其中两组子晶格不平衡。我们发现，取代的 N/B 原子在能量上更倾向于分布在主要子晶格中。N/B 掺杂后，三角形石墨烯的净自旋减小，并且根据掺杂位置发生完全或部分去极化。我们的 DFT 计算表明，在主要子晶格中掺杂 N/B 的三角形石墨烯具有更大的能隙，并且电子性质取决于掺杂位置。对于 N/B 掺杂的三角形石墨烯，在费米能级以下或以上存在杂质态，具体取决于掺杂剂所在的子晶格。电子性质对掺杂位置的依赖性归因于 N(+)（B(-)）的库仑吸引与 N/B 原子引入的额外电荷与非键态的相关性之间的竞争。
