Effect of boron and nitrogen doping on electro-optical properties of armchair and zigzag graphyne nanoribbons AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.09.054

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Highlights • Dielectric constant of armchair and zigzag increased by impurity doping. • By doping impurity on these structures the band gap was reduced. • Two structures had a band gap of about 1 eV. • The position of impurity had a main role in electronic and optical properties. In this paper, electrical and optical properties of zigzag and armchair graphyne nanoribbon (GNR) doped with nitrogen and boron were studied in two different atom hybridization. All the calculations were based on density functional theory (DFT). The results showed that both structures (armchair and zigzag) had a band gap of about 1 (eV); therefore, they were semiconductor. As expected, by doping impurity on these structures in eight new states of GNR, the band gap was reduced. Effects of n-type and p-type impurity on nanostructures were investigated and it was found that position of impurity had a main role in electronic and optical properties, particularly in optical absorption and reflection coefficients, energy loss function and dielectric function. Moreover, formation energy of the structures that were doped by impure atoms was also calculated. The results showed that, in zigzag and armchair GNRs, the lowest formation energy was related to doping of boron in SP2 hybridization.