Tuning the gap in bilyaer graphene using chemical functionalization: DFT calculations

TL;DR

This study demonstrates that chemical functionalization of bilayer graphene with various dopants can controllably tune its electronic energy gap from 0.64 to 3 eV, enabling potential applications in electronics.

Contribution

The paper introduces a method to precisely control the energy gap in bilayer graphene through chemical functionalization, supported by DFT calculations.

Findings

Energy gap can be tuned from 0.64 to 3 eV.

Functionalized bilayer graphene remains structurally stable.

Different dopants influence the gap size and stability.

Abstract

Opening, in a controllable way, the energy gap in the electronic spectrum of graphene is necessary for many potential applications, including an efficient carbon-based transistor. We have shown that this can be achieved by chemical functionalization of bilayer graphene. Using various dopants, such as H, F, Cl, Br, OH, CN, CCH, NH2, COOH, and CH3 one can vary the gap smoothly between 0.64 and 3 eV and the state with the energy gap is stable corresponding to the lowest-energy configurations. The peculiarities of the structural properties of bilayer graphene in comparison with bulk graphite are discussed.