First-principles study on electronic and mechanical properties of boron and nitrogen co-doped fluorinated diamane

Abstract

Stimulated by the successfully synthesis of fluorinated diamane (F-diamane) [Nat. Nanotechnol., 2019, 15, 59], in this paper, first-principles calculations are performed to investigate the structural, electronic and mechanical properties of fluorinated diamane (F-diamane) co-doped with B and N atoms. The stable doped structures contain BN bonds, and the structure with N atom locating at internal substitution position with B atom at neighboring external positions is most stable. The thermal stability of the doped structures is verified by molecular dynamics simulation. B and N atoms co-doping could reduce the formation energy of bilayer graphene to diamane and effectively modulate the band gap. For mechanical performance, these doped configurations exhibit excellent elastic constants, Young's modulus, shear modulus, and Poisson's ratio with isotropy. This work would promote the synthesis and potential applications of diamane.