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Pré-Publication, Document De Travail (Preprint/Prepublication) Année : 2023

Impact of edge morphology and chemistry on nanoribbons' gapwidth

Résumé

In this work, we scrutinise theoretically how the gap of C and BN armchair nanoribbons changes upon variations of the bond length between edge atoms and their distance from passivating species. Our DFT calculations indicate that the gap of C-based nanoribbons is more sensitive to the relaxation of the bonding length between edge atoms (morphology) whereas in BN-nanorribons it is more sensitive to the distance between edge atoms and passivating hydrogens (chemical environment). To understand the origin of these two different behaviours, we solved a tight-binding ladder model numerically and at the first-order perturbation theory, demonstrating that the different dependence is due to the interference of the wavefunctions of the top valence and the bottom conduction states.
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hal-04290277 , version 1 (16-11-2023)

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Elisa Serrano Richaud, Sylvain Latil, Lorenzo Sponza. Impact of edge morphology and chemistry on nanoribbons' gapwidth. 2023. ⟨hal-04290277⟩
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