论文标题
DFT研究石墨烯和六角硼纳米甲纳米骨的电子结构的电子结构
A DFT Study on the Electronic Structure of In-Plane Heterojunctions of Graphene and Hexagonal Boron Nitride Nanoribbons
论文作者
论文摘要
六角硼（H-BN）和石墨烯纳米纤维之间的结构相似性允许形成具有较小的链应激的异质界。前者的绝缘性质与后者的准金属特性的结合使这种异质结构对于平面光电子特别有趣。最近，通过实验证明，可以精确控制石墨烯和H-BN结构域的形状，并可以创建尖锐的石墨烯/H-BN接口。在这里，我们研究了夹在H-BN（石墨烯）纳米骨之间的不同尺寸的石墨烯（H-BN）纳米替伯域的电子和结构特性，形成了面内杂点。研究了锯齿形终止的不同域大小。结果表明，无论域的大小如何，电荷密度都位于异质界面的边缘。这些材料具有具有铁磁行为的金属性质，这对于纳米级的磁性应用很有用。
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic property of the latter makes this kind of heterostructure particularly interesting for flat optoelectronics. Recently, it was experimentally demonstrated that the shapes of the graphene and h-BN domains can be controlled precisely, and sharp graphene/h-BN interfaces can be created. Here, we investigated the electronic and structural properties of graphene (h-BN) nanoribbon domains of different sizes sandwiched between h-BN (graphene) nanoribbons forming in-plane heterojunctions. Different domain sizes for the zigzag termination were studied. Results showed that the charge density is localized in the edge of the heterojunctions, regardless of the domain size. These materials presented a metallic nature with a ferromagnetic behavior, which can be useful for magnetic applications at the nanoscale.
