Literature DB >> 22583270

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

P Umari1, O Petrenko, S Taioli, M 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.

Entities:  

Year:  2012        PMID: 22583270     DOI: 10.1063/1.4716178

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

Review 1.  Characterization of Carbon Nanostructures by Photoelectron Spectroscopies.

Authors:  Giorgio Speranza
Journal:  Materials (Basel)       Date:  2022-06-23       Impact factor: 3.748

2.  Computational study of graphene growth on copper by first-principles and kinetic Monte Carlo calculations.

Authors:  Simone Taioli
Journal:  J Mol Model       Date:  2014-06-18       Impact factor: 1.810

  2 in total

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