Tunable electron property induced by B-doping in g-C₃N₄.

ABSTRACT: Graphitic carbon nitrides are a research hotspot of two-dimensional (2D) materials, which attract more and more attention from researchers. Topological properties are a focus in graphitic carbon nitrides materials. Using first-principles calculations, we modified the g-C₃N₄ (formed by tri-s-triazine) by B atoms, proposing a novel two-dimensional monolayer, g-C₆N₇B, which showed excellent stability verified by positive phono modes, molecular dynamic simulations and mechanical criteria. The valence band and conduction band touch at the Γ point. Interestingly, g-C₆N₇B is topologically nontrivial, because the valance and conduction band can be gapped by the spin-orbit coupling (SOC) effect associated with robust ga

SUBMITTER: Yang B 

PROVIDER: S-EPMC9029537 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature