College of Materials Science and Engineering, Jilin University, Changchun 130012, China.
Nanoscale. 2012 Mar 21;4(6):2157-65. doi: 10.1039/c2nr11728b. Epub 2012 Feb 20.
Boron nitride (BN) domains are easily formed in the basal plane of graphene due to phase separation. With first-principles calculations, it is demonstrated theoretically that the band gap of graphene can be opened effectively around K (or K') points by introducing small BN domains. It is also found that random doping with boron or nitrogen is possible to open a small gap in the Dirac points, except for the modulation of the Fermi level. The surface charges which belong to the π states near Dirac points are found to be redistributed locally. The charge redistribution is attributed to the change of localized potential due to doping effects. The band opening induced by the doped BN domain is found to be due to the breaking of localized symmetry of the potential. Therefore, doping graphene with BN domains is an effective method to open a band gap for carbon-based next-generation microelectronic devices.
氮化硼（BN）畴很容易在石墨烯的基面中形成，这是由于相分离的原因。通过第一性原理计算，理论上证明了通过引入小 BN 畴可以有效地在 K（或 K'）点附近打开石墨烯的能带隙。还发现，除了费米能级的调制之外，硼或氮的随机掺杂也有可能在狄拉克点处打开一个小间隙。在狄拉克点附近属于π态的表面电荷被发现会在局部重新分布。电荷再分布归因于掺杂效应引起的局域势的变化。掺杂 BN 畴引起的能带打开归因于局域势的对称破缺。因此，用 BN 畴掺杂石墨烯是为下一代基于碳的微电子器件打开能带隙的有效方法。
