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How does the electronic conductivity of graphene change with doping concentration under an applied electric field, as predicted by density functional theory calculations?

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The electronic conductivity of graphene is highly sensitive to doping concentration under an applied electric field. Density functional theory  DFT  calculations can be used to predict and understand these changes. Doping in graphene can be achieved by introducing either electron donors  n-doping  or electron acceptors  p-doping , which alter the electronic properties of the material.When the doping concentration increases, the Fermi level of graphene shifts towards either the conduction band  for n-doping  or the valence band  for p-doping . This shift in the Fermi level results in a change in the electronic conductivity of graphene.For n-doping, as the doping concentration increases, the electronic conductivity of graphene generally increases. This is because the number of free charge carriers  electrons  in the conduction band increases, leading to a higher conductivity. Similarly, for p-doping, as the doping concentration increases, the electronic conductivity of graphene also increases due to the increase in the number of free charge carriers  holes  in the valence band.However, it is important to note that the relationship between doping concentration and electronic conductivity is not always linear. At very high doping concentrations, the electronic conductivity may saturate or even decrease due to various factors such as electron-electron interactions, electron-phonon interactions, and impurity scattering.Density functional theory calculations can provide valuable insights into the relationship between doping concentration and electronic conductivity in graphene. By simulating the electronic structure and band structure of doped graphene, DFT calculations can predict the changes in the Fermi level, charge carrier concentration, and electronic conductivity as a function of doping concentration. These predictions can then be used to optimize the doping levels for specific applications, such as high-performance electronic devices and sensors.
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