Membrane amplitude and triaxial stress in twisted bilayer graphene deciphered using first-principles directed elasticity theory and scanning tunneling microscopy
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Twisted graphene layers produce a moiré 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.
author list (cited authors)
Neek-Amal, M., Xu, P., Qi, D., Thibado, P. M., Nyakiti, L. O., Wheeler, V. D., ... Peeters, F. M.