Graphene like ZnO 2D structure from semiconductor to conductor behavior by doping F

2D ZnO honeycomb structure was recently fabricated. This new semiconductor material with band gap about 1.7 ev is great for applications which needs this gap and such dimension. This material has a great electronic structure... [ view full abstract ]

2D ZnO honeycomb structure was recently fabricated. This new semiconductor material with band gap about 1.7 ev is great for applications which needs this gap and such dimension. This material has a great electronic structure which was investigated in this article. Duo to this especial electronic structure here we found that this material could be change its behavior to metal material with doping F elements on the surface.

For achieving to our suggestion we use Density Functional Theory (DFT) method by using WIEN2K and FHI-aims packages. All structure was relaxed and the structure stability was checked out.

At first the electronic structure of single ZnO layer was investigated. As could be seen in the DOS results (see picture 1) the band gap is 1.67 ev which is have great agreement with experimental result. On the other hand as could be seen we have 2 different type of hybridization in this material 1) in the XY plane and 2) duo to Z direction. Which the second type band is located in the middle of the first band duo to the energy and located in out of XY plane in the Z direction duo to the space. The Zn-O bond length in this structure was obtained 1.90 A.

So because of this electronic structure by doping hole in the second type orbitals (the orbitals which are located out of XY plane) metallic characteristic behavior could be induced to this material. In this situation we doping F elements to the surface of ZnO sheet by different concentration (One, two and three F elements for each three ZnO hexagon). The results show all of the structures could be metallic (see figure 2). This three structures have different Fermi surface which could be used for different applications.