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Tuning the Electronic Structure of Graphene through Collective Electrostatic Effects
Author(s) -
Kraberger Gernot J.,
Egger David A.,
Zojer Egbert
Publication year - 2015
Publication title -
advanced materials interfaces
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.671
H-Index - 65
ISSN - 2196-7350
DOI - 10.1002/admi.201500323
Subject(s) - graphene , materials science , hexagonal boron nitride , boron nitride , density functional theory , electronic structure , nanotechnology , polar , chemical physics , band gap , optoelectronics , condensed matter physics , computational chemistry , physics , quantum mechanics , chemistry
Electrostatically designing materials opens a new avenue for realizing systems with user‐defined electronic properties. Here, an approach is presented for efficiently patterning the electronic structure of layered systems such as graphene by means of collective electrostatic effects. Using density‐functional theory simulations, it is found that lines of polar elements can strongly modify the energy landscape of this prototypical 2D material. This results in a confinement of electronic states in specific regions of the sample and, consequently, in a local energetic shift of the density of states. The latter is also directly reflected in the details of the band structure of the electrostatically patterned sample. Finally, it is shown that the approach can also be successfully applied to other 2D materials such as hexagonal boron nitride, where the effects are predicted to be even more pronounced than in graphene.