• 文献标题:   Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation
  • 文献类型:   Article
  • 作  者:   CORREA JD, CISTERNAS E
  • 作者关键词:   graphene, hbn, heterostructure, stm
  • 出版物名称:   SOLID STATE COMMUNICATIONS
  • ISSN:   0038-1098 EI 1879-2766
  • 通讯作者地址:   Univ Medellin
  • 被引频次:   2
  • DOI:   10.1016/j.ssc.2016.05.001
  • 出版年:   2016

▎ 摘  要

By performing ab initio calculations we obtained theoretical scanning tunneling microscopy (STM) images and studied the electronic properties of graphene on a hexagonal boron-nitrite (hBN) layer. Three different stack configurations and four twisted angles were considered. All calculations were performed using density functional theory, including van der Waals interactions as implemented in the SIESTA ab initio package. Our results show that the electronic structure of graphene is preserved, although some small changes are induced by the interaction with the hBN layer, particularly in the total density of states at 1.5 eV under the Fermi level. When layers present a twisted angle, the density of states shows several van Hove singularities under the Fermi level, which are associated to moire patterns observed in theoretical STM images. (C) 2016 Elsevier Ltd. All rights reserved.