• 文献标题:   Localization of pi-electron density in twisted bilayer graphene
  • 文献类型:   Article
  • 作  者:   SEDELNIKOVA OV, BULUSHEVA LG, OKOTRUB AV
  • 作者关键词:   bilayer graphene, electronic structure, density functional theory, electron density
  • 出版物名称:   PHYSICA STATUS SOLIDIRAPID RESEARCH LETTERS
  • ISSN:   1862-6254 EI 1862-6270
  • 通讯作者地址:   RAS
  • 被引频次:   2
  • DOI:   10.1002/pssr.201600367
  • 出版年:   2017

▎ 摘  要

In bilayer graphene, mutual rotation of layers has strong effect on the electronic structure. We theoretically study the distribution of electron density in twisted bilayer graphene with the rotation angle of 21.8 degrees and find that regions with AA-like and AB-like stacking patterns separately contribute to the interlayer low-energy van Hove singularities. In order to investigate the peculiarities of interlayer coupling, the charge density map between the layers is examined. The presented results reveal localization of p-electrons between carbon atoms belonging to different graphene layers when they have AA-like stacking environment, while the interlayer coupling is stronger within AB-stacked regions. [GRAPHICS] Charge density map for bilayer graphene with a layer twist of 21.8 degrees(interlayer region). (C) 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim