Tuning electronic and magnetic properties of partially hydrogenated graphene by biaxial tensile strain: a computational study

Abstract

Using density functional theory calculations, we have investigated the effects of biaxial tensile strain on the electronic and magnetic properties of partially hydrogenated graphene (PHG) structures. Our study demonstrates that PHG configuration with hexagon vacancies is more energetically favorable than several other types of PHG configurations. In addition, an appropriate biaxial tensile strain can effectively tune the band gap and magnetism of the hydrogenated graphene. The band gap and magnetism of such configurations can be continuously increased when the magnitude of the biaxial tensile strain is increased. This fact that both the band gap and magnetism of partially hydrogenated graphene can be tuned by applying biaxial tensile strain provides a new pathway for the applications of graphene to electronics and photonics.

Theoretical Study on Carrier Mobility of Hydrogenated Graphene/Hexagonal Boron-Nitride Heterobilayer

“…4 . The band gap of 100% HG is about 4.14 eV, in good agreement with the previous literature [ 16 , 31 ]. For 25% HG, the band gap is strongly affected by the hydrogenation pattern.…”

“…Shkrebtii et al [ 15 ] investigated the band structure of HG, where the structure of HG is limited in C 16 H n system ( n = 0,2,8,16). Song et al [ 16 ] calculated the band gap of HGs with different hexagon vacancies. Bruzzone et al [ 17 ] calculated the mobilities of HG with different hydrogen coverage (100%, 75%, 25%) by ab-initio simulations and found 25% HG got the highest mobility.…”