Sung Dongchul, Kim Gunn, Hong Suklyun
Department of Physics & Astronomy and Graphene Research Institute, Sejong University, Seoul, 05006, Republic of Korea.
Sci Rep. 2019 Mar 6;9(1):3623. doi: 10.1038/s41598-019-39719-9.
Using first-principles calculations, we investigate an atomic impurity at the interface of a van der Waals heterostructure (vdW heterostructure) consisting of a zigzag graphene nanoribbon (ZGNR) and a hexagonal boron nitride (h-BN) sheet. To find effects of atomic intercalation on geometrical and electronic properties of the ZGNR on the h-BN sheet, various types of impurity atoms are considered. The embedded atoms are initially placed at the edge or the middle of the ZGNR located on the h-BN sheet. Our results demonstrate that most of the impurity atoms are more stable at the edge than at the middle in all cases we consider. Especially, a nickel atom has the smallest energy difference (~0.15 eV) between the two embedding positions, which means that the Ni atom is relatively easy to intercalate in the structure. Finally, we discuss magnetic properties for the vdW heterostructure with an intercalated atom.
利用第一性原理计算，我们研究了由锯齿形石墨烯纳米带（ZGNR）和六方氮化硼（h-BN）片组成的范德华异质结构（vdW异质结构）界面处的原子杂质。为了研究原子插层对h-BN片上ZGNR的几何和电子性质的影响，我们考虑了各种类型的杂质原子。嵌入的原子最初放置在位于h-BN片上的ZGNR的边缘或中间。我们的结果表明，在我们考虑的所有情况下，大多数杂质原子在边缘比在中间更稳定。特别是，镍原子在两个嵌入位置之间的能量差最小（约0.15 eV），这意味着镍原子相对容易插入该结构中。最后，我们讨论了具有插层原子的vdW异质结构的磁性。
