Graphene Quantum Dot doping with B3- F3- N3 and H6: DFT Study

Graphene has semimetal behaviors with remarkable electronic transport properties andunusual thermal, optical and mechanical characteristics. Perfect graphene is not suitable fordesalination since it is impermeable. To make graphene monolayer sheets permeable to waterand impermeable to ion particles, and bacteria, pores of suitable sizes must be created [1].Nanopores on graphene for desalination applications can be created by ion bombardment,electron beam exposure, ion beams, ultraviolet induced oxidative etching, oxygen plasmaetching, etching by hydroxyl radicals, by swift heavy ions, or by doping [2,3]. We designed aseries of porous graphene and doped them with B,N and H. In this contribution, we performedcalculations to investigate energies ,band gap and frequencies, HOMO-LUMO, NBO analysis forthese structures: Perfect Graphene Quantum Dot , Gr.B3, Gr.N3 , Gr.F3 and Gr.H6. results forHOMO-LUMO gap are 3.42, 0.06, 0.002, 3.09, 2.61 ev, Respectively. All of them are instationary state.

کلیدواژه ها:

Graphene Quantum Dot ، Nanopores ، Ddoping ، Defect ، HOMO-LUMO Gap