A DFT study on the structures, energy, and optical properties of copper (titanium or zirconium) doped graphenes

The geometric structures, energy and optical properties of intrinsic and Cu, Ti, Zr-doped graphenes were investigated using first-principles method. The results indicate that the doped graphenes can be prepared by experiment under certain conditions and stable. The absorption spectrums show that the absorption rates of doped systems are larger, and the amplitude ratios of them are smaller than that of intrinsic graphene in the range of visible light. The real parts of conductivity are larger and the fluctuations become smaller. Thus, it can be predicted that Cu, Ti, Zr-doped graphene can be used as visible light sensitive materials in sensors.