For the last years, there has been growing interest in the band gap study of 2D heterostructures due to high expectations of developing a new generation of electronic devices. In this work, using density functional theory the structural and electronic properties of several bi, tri, tetra and pentalayers of 2D graphene/hexagonal boron nitride (G/hBN) vertical heterostructures have been studied. We compared the results with the bulk (graphite, hBN) and monolayer structures (graphene, hBN). It is found that the graphene band gap can be changed from 0 to 114 meV and is sensitive to the number and configuration of graphene and hBN layers. We attribute the band gap opening in 2D heterostructures G/hBN to the decrease of the overlap for the $p_z$ orbitals in graphene, due to the Pauli repulsion.

在过去的几年里，由于对开发新一代电子设备的期望很高，人们对二维异质结构的带隙研究越来越感兴趣。在这项工作中，使用密度泛函理论研究了二维石墨烯/六方氮化硼 (G/hBN) 垂直异质结构的几种双、三、四和五层的结构和电子特性。我们将结果与体（石墨，hBN）和单层结构（石墨烯，hBN）进行了比较。发现石墨烯带隙可以从 0 到 114 meV 变化，并且对石墨烯和 hBN 层的数量和配置很敏感。我们将 2D 异质结构 G/hBN 中的带隙开口归因于重叠的减少${磷}_z$ 由于泡利排斥，石墨烯中的轨道。