Tuning the Electronic Structure of Graphene through Collective Electrostatic Effects

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.