Membrane amplitude and triaxial stress in twisted bilayer graphene deciphered using first-principles directed elasticity theory and scanning tunneling microscopy Academic Article uri icon

abstract

  • Twisted graphene layers produce a moir√© 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. ¬© 2014 American Physical Society.

altmetric score

  • 3.25

author list (cited authors)

  • Neek-Amal, M., Xu, P., Qi, D., Thibado, P. M., Nyakiti, L. O., Wheeler, V. D., ... Peeters, F. M.

citation count

  • 9

publication date

  • August 2014