Issue 12, 2021

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

Abstract

In order to address the present challenges in generating a sizeable Dirac-cone gap for monolayer graphene, primarily due to the robust symmetry dependency and protection, we intentionally investigate ternary graphene lattices by pairing IIIA–VA atom substitution. We demonstrate by first-principles calculations an ordered boron-phosphorus codoped graphene (C4BP) monolayer realizing a sizable ∼0.24 eV and simultaneously strain-tunable-reclosed quasi Dirac-cone gap. The peculiar band topology is attributed to unique symmetry breaking of the primary graphene lattice by the ordered doping coordination and resulting electronic couplings, which also endow the material with appealing properties comparable to the parent graphene, e.g., ultrahigh carrier mobility (>105 cm2 V−1 s−1) and Fermi velocity (>0.8 × 106 m s−1) as well as a topologically nontrivial phase but with a more appreciable SOC gap. The predicted high dynamic, thermal and energetic stabilities support its experimental viability. Our result opens up a new branch for band engineering of versatile graphene.

Graphical abstract: Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

Supplementary files

Article information

Article type
Paper
Submitted
21 Oct 2020
Accepted
01 Mar 2021
First published
03 Mar 2021

J. Mater. Chem. C, 2021,9, 4316-4321

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

L.-B. Meng, S. Ni, Z. M. Zhang, S. K. He and W. M. Zhou, J. Mater. Chem. C, 2021, 9, 4316 DOI: 10.1039/D0TC04998K

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