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• W2342877669 abstract "The electronic properties and second-order nonlinear optical (NLO) responses of B/N-doped zigzag graphene nanoribbon (ZGNR) have been investigated using quantum chemistry methods. The electron-deficient B atoms prefer to form π-conjugation with the C atoms nearby along the B-doped zigzag edge. On the other hand, the electron-rich N atoms with radical characteristics weaken the conjugated bonding effects in the N-doped ZGNR. The NLO response of the ZGNR is enhanced by doping only one zigzag edge with B or N atoms. The conjugated B-doped zigzag edge takes the role of electron donor, while the N-doped zigzag edge serves as electron acceptor, giving rise to the discordant impact on the second-order NLO response of the BN-doped ZGNR." @default.
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• W2342877669 date "2016-07-01" @default.
• W2342877669 modified "2023-10-03" @default.
• W2342877669 title "Electronic properties and nonlinear optical responses of boron/nitrogen-doped zigzag graphene nanoribbons" @default.
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• W2342877669 doi "https://doi.org/10.1139/cjc-2016-0037" @default.
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