• 文献标题:   Membrane amplitude and triaxial stress in twisted bilayer graphene deciphered using first-principles directed elasticity theory and scanning tunneling microscopy
  • 文献类型:   Article
  • 作  者:   NEEKAMAL M, XU P, QI D, THIBADO PM, NYAKITI LO, WHEELER VD, MYERSWARD RL, EDDY CR, GASKILL DK, PEETERS FM
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   2469-9950 EI 2469-9969
  • 通讯作者地址:   Shahid Rajaee Teacher Training Univ
  • 被引频次:   8
  • DOI:   10.1103/PhysRevB.90.064101
  • 出版年:   2014

▎ 摘  要

Twisted graphene layers produce a moire pattern (MP) structure with a predetermined wavelength for a given twist angle. However, predicting the membrane corrugation amplitude for any angle other than pure AB-stacked or AA-stacked graphene is impossible using first-principles density functional theory (DFT) due to the large supercell. Here, within elasticity theory, we define the MP structure as the minimum-energy configuration, thereby leaving the height amplitude as the only unknown parameter. The latter is determined from DFT calculations for AB-and AA-stacked bilayer graphene in order to eliminate all fitting parameters. Excellent agreement with scanning tunneling microscopy results across multiple substrates is reported as a function of twist angle.