The First-principles Study Of Micro-structure And Energy Band Structure Of Strain On The Rare-earth Doped In Graphene

Graphene is the best found in the stability of two-dimensional system.Its unique structure makes graphene a lot difference from other carbon-based materials. Graphene—material has broad application prospects in nano-microelectronic devices, optoelectronic devices, spin quantum devices, as well as new composite materials. This makes the solution to a number of basic physical problems of graphene, such as transport properties, electronic structure, conduction mechanism, the fundamental solution becomes urgent. In this paper,the external stress and the band gap changes after the rare-earth doped graphene have been studied in terms of the first-principles based on DFT.The calculation shows that non-doped graphene system is zero-band gap semiconductor. It is found that imposing symmetry pressure on graphene could make the band gap change to some extent, but the pressure has to be great.Mixed with Y or La, the metallicity of the graphene system will increase. A little pressure can result in a great change in the energy band and DOS of graphene. However, when the pressure is strengthened to a certain extent, the pressure and mixing together makes the carbon atoms fold up and down. At the same time, pseudo-gap will decrease. The influence of pressure on the electronic structure will be more obvious. La makes better controller than Y.