• 文献标题:   Band gap variation in bi, tri and few-layered 2D graphene/hBN heterostructures
  • 文献类型:   Article
  • 作  者:   TORRESROJAS RM, CONTRERASSOLORIO DA, HERNANDEZ L, ENCISO A
  • 作者关键词:   2d layered heterostructure, g/hbn tunable gap, dft, 2d semiconductor
  • 出版物名称:   SOLID STATE COMMUNICATIONS
  • ISSN:   0038-1098 EI 1879-2766
  • 通讯作者地址:  
  • 被引频次:   8
  • DOI:   10.1016/j.ssc.2021.114553 EA OCT 2021
  • 出版年:   2022

▎ 摘  要

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.