Communication: electronic band gaps of semiconducting zig-zag carbon nanotubes from many-body perturbation theory calculations

The Journal of Chemical Physics
P UmariM M De Souza

Abstract

Electronic band gaps for optically allowed transitions are calculated for a series of semiconducting single-walled zig-zag carbon nanotubes of increasing diameter within the many-body perturbation theory GW method. The dependence of the evaluated gaps with respect to tube diameters is then compared with those found from previous experimental data for optical gaps combined with theoretical estimations of exciton binding energies. We find that our GW gaps confirm the behavior inferred from experiment. The relationship between the electronic gap and the diameter extrapolated from the GW values is also in excellent agreement with a direct measurement recently performed through scanning tunneling spectroscopy.

References

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Citations

Apr 17, 2014·The Journal of Chemical Physics·J ReinhardtJ M Brader
Apr 11, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Bin ZhouHaitao Sun
Apr 4, 2015·Physical Chemistry Chemical Physics : PCCP·Simone TaioliMarco Garavelli
Jun 6, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Keenan LyonDuncan John Mowbray
Jan 17, 2019·The Journal of Chemical Physics·Jinglin MuShuping Zhuo
Nov 10, 2017·ACS Applied Materials & Interfaces·Stefano SignettiNicola M Pugno

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Software Mentioned

QUANTUM
ESPRESSO
GWL
- ESPRESSO

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