Tuning the electronic properties of bilayer penta-graphene by hydrogenation and fluorination
Based on the first-principles calculations of density functional theory,we have investigated the modu-lation of the electronic properties of bilayer penta-graphene by hydrogenation,fluorination and hydrofluorina-tion.The calculated results show that hydrogenated and fluorinated bilayer penta-graphene can form localized e-lectronic states at the bottom of the conduction band and the top of the valence band,respectively,and signifi-cantly reduce the band gap.Based on the unique properties,we further investigate the hydrofluorinated bilayer penta-graphene to modulate the band gap.Consequently,we propose a facile approach for effectively tuning the band gap via modulating the coverage of hydrofluorination and hence realizing the semiconductor-to-metal transition of bilayer penta-graphene.
国家科技期刊平台
NSTL
万方数据
维普
