Defect-induced band restructuring and length scales in twisted bilayer graphene (2304.03018v2)

Abstract: We investigate the effects of single, multiple, and extended defects in the form of non-magnetic impurities and vacancies in twisted bilayer graphene (TBG) at and away from the magic angle, using a fully atomistic model and focusing on the behavior of the flat low-energy moir\'e bands. For strong impurities and vacancies in the $AA$ region we find a complete removal of one of the four moir\'e bands, resulting in a significant depletion of the charge density in the $AA$ regions even at extremely low defect concentrations. We find similar results for other defect locations, with the exception of the least coordinated sites in the $AB$ region, where defects instead result in a peculiar band replacement process within the moir\'e bands. In the vacancy limit, this process yields a band structure misleadingly similar to the pristine case. Moreover, we show that triple point fermions (TPFs), which are the crossing of the Dirac point by a flat band, appearing for single, periodic, defects, are generally not preserved when adding extended or multiple defects, and thus likely not experimentally relevant. We further identify two universal length scales for defects, consisting of charge modulations on the atomic scale and on the moir\'e scale, illustrating the importance of both the atomic and moir\'e structures for understanding TBG. We show that our conclusions hold beyond the magic angle and for fully isolated defects. In summary, our results demonstrate that the normal state of TBG and its moir\'e flat bands are extremely sensitive to both the location and strength of non-magnetic impurities and vacancies, which should have significant implications for any emergent ordered state.