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Bài báo - Tạp chí
32 (2022) Trang:
Tạp chí: Materials Today Communications

A comparison study of the structural, electronic and electronic transport properties of the three proposed sawtooth edge nanoribbon materials based on Penta-graphene, p-P2C and p-SiC2, i.e. PG-SS, p-P2C-SS and p- SiC2-SS is done. While these systems are the same in sawtooth-edges with dangling bond atoms neutralized by H ones, in atomic lines number and their precursor models pose P-421m symmetry, their geometry structures differ mainly at boundaries and their buckles are increased compared with the corresponding precursor structures because of the quantum confinement effect. Both the electronic and electronic transport properties of these systems depend strongly on the sp2-hybridized atoms. In particular, we find out their special electronic characteristic is that conduction band minimum states are mainly contributed by sp2-hybridized atoms not located at edges. Moreover, in the case of electronic transport properties, we strongly believe that the more valence electrons are concentrated at atoms, the lower the transmission of these systems decreases, especially for sp2-hybridized atoms.

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Tạp chí: The 2rd International Conference on Computational Science and Engineering
 


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