What is it about?

We predicted the existence of five carbon nanoribbons based on POPGraphene, by first-principles calculations (DFT/NEGF) and investigated the role of the shape of the edges in stability, structural, electronic, and transport properties. Our results strongly suggest that all nanoribbons are stable, and can be feasibly obtained through experiment.

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Why is it important?

The edge termination with pentarings is an important factor in the stability of nanoribbons. The electronic properties show that the three zigzag nanoribbons have a metallic behavior and the two armchair ones are semiconductors, but with a very tiny indirect bandgap of 0.053 eV and 0.050 eV. The transport properties show that the presence of partially filled steep bands crossing deeper into the Fermi level triggers high conductivity in molecular devices and the presence of flat bands decreases the device conductivity.


The presence of sub-bandgap regions triggers the rise of negative differential resistance (NDR) regions in the device operation. The molecular device behavior is strongly dependent on the shape of the edges, presenting characteristics of field effect transistors (FETs), lighting emitting diodes (LEDs), or resonant tunneling diodes (RTDs), depending on the edge termination and operation range.

Prof. Dr. Carlos Alberto Brito da Silva Jr.
Universidade Federal do Para

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This page is a summary of: Electronic and transport properties of new carbon nanoribbons with 5–8–5 carbon rings: tuning stability by the edge shape effect, Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry, DOI: 10.1039/d2cp04003d.
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