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What is the effect of adding different types of impurity scattering on the electronic and transport properties of graphene nanoribbon using Density Functional Theory (DFT) calculations?

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Adding different types of impurity scattering to a graphene nanoribbon can significantly affect its electronic and transport properties. Density Functional Theory  DFT  calculations can be used to investigate these effects in detail. Some of the possible effects of impurity scattering on the electronic and transport properties of graphene nanoribbons are as follows:1. Bandgap modification: The presence of impurities can lead to changes in the bandgap of graphene nanoribbons. This can be due to the introduction of localized states within the bandgap or the modification of the electronic structure near the edges of the nanoribbon. DFT calculations can help in determining the changes in the bandgap and the corresponding effects on the electronic properties.2. Charge carrier scattering: Impurities can act as scattering centers for charge carriers  electrons and holes  in graphene nanoribbons. This can lead to a decrease in the charge carrier mobility and an increase in the electrical resistivity. DFT calculations can be used to study the scattering mechanisms and their impact on the transport properties of the nanoribbons.3. Localized states: The presence of impurities can lead to the formation of localized states in the graphene nanoribbon. These states can trap charge carriers and affect the overall electronic and transport properties of the material. DFT calculations can help in identifying the nature and energy levels of these localized states.4. Spin-dependent effects: Some impurities can introduce spin-dependent scattering in graphene nanoribbons, leading to spin-polarized transport properties. DFT calculations can be used to study the spin-dependent effects of impurities on the electronic and transport properties of graphene nanoribbons.5. Structural modifications: Impurities can also cause structural modifications in the graphene nanoribbon, such as lattice distortions or the formation of defects. These structural changes can, in turn, affect the electronic and transport properties of the material. DFT calculations can be used to investigate the structural changes induced by impurities and their impact on the properties of graphene nanoribbons.In summary, adding different types of impurity scattering can have significant effects on the electronic and transport properties of graphene nanoribbons. Density Functional Theory  DFT  calculations can be a powerful tool to study these effects and provide insights into the underlying mechanisms.

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