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Doping-dependent screening of adatoms in graphene from first-principles multiscale simulations

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Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of 2D materials. Understanding and predicting this process from theory is challenging because of the need to capture the complex interplay between the local chemistry and the long-range screening response. To address this problem, we present a first-principles multiscale approach that combines linear-scaling density-functional theory, continuum screening theory and large-scale tight-binding simulations into a seamless parameter-free theory of adsorbates on 2D materials. We apply this method to investigate the electronic structure of doped graphene with a single adsorbed Ca atom, and show that the charge transfer from Ca to graphene is significantly larger than previously calculated. An analysis of the screening response of graphene due to non-linearity, intraband and interband transitions, and the exchange-correlation potential provides insights into the relative importance of these different factors.

This talk is part of the Electronic Structure Discussion Group series.

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