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arXiv 1402.0097cond-mat.mes-hallcond-mat.mtrl-sci
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石墨烯/六方氮化硼异质结构中插入缺陷和空位增强层间耦合

Interlayer coupling enhancement in graphene/hexagonal boron nitride heterostructures by intercalated defects and vacancies

Sohee Park, Changwon Park, Gunn Kim

摘要:

在二维原子晶体中,六方氮化硼(hBN)是制备异质结构的最引人注目的材料之一,具有独特的性质。我们进行第一性原理计算,以确定插入的金属原子和空位是否可以介导界面耦合和影响石墨烯/hBN异质结构的结构和电子性质。金属杂质原子(Li、K、Cr、Mn、Co和Cu)作为石墨烯和hBN片之间的非本征缺陷产生掺杂$n$的石墨烯。我们还考虑了本征空位缺陷,并发现hBN中的硼单空位作为石墨烯的磁性掺杂剂,而hBN中的氮单空位作为石墨烯的磁性掺杂剂。相比之下,hBN中最小的三角形空位缺陷不太可能导致石墨烯的电子输运发生显著变化。我们的研究结果表明,hBN层与一些空位或金属杂质增强层间耦合的石墨烯/hBN异质结构相对于电荷掺杂和电子散射。

英文摘要:

Among two-dimensional atomic crystals, hexagonal boron nitride (hBN) is one of the most remarkable materials to fabricate heterostructures revealing unusual properties. We perform first-principles calculations to determine whether intercalated metal atoms and vacancies can mediate interfacial coupling and influence the structural and electronic properties of the graphene/hBN heterostructure. Metal impurity atoms (Li, K, Cr, Mn, Co, and Cu) as extrinsic defects between the graphene and hBN sheets produce $n$-doped graphene. We also consider intrinsic vacancy defects and find that a boron monovacancy in hBN act as a magnetic dopant for graphene whereas a nitrogen monovacancy in hBN serves as a nonmagnetic dopant for graphene. In contrast, smallest triangular vacancy defects in hBN are unlikely to result in significant changes in the electronic transport of graphene. Our findings reveal that the hBN layer with some vacancies or metal impurities enhance the interlayer coupling in the graphene/hBN heterostructure with respect to charge doping and electron scattering.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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