Termini effects on the optical properties of graphene nanoribbons

Authors: Claudia Cardoso1*, Andrea Ferretti1*, Deborah Prezzi1*

  1. CNR-Nanoscience Institute, S3 Center, via G. Campi 213/a, 41125 Modena, Italy
  • Corresponding authors emails: claudia.cardoso@nano.cnr.it, andrea.ferretti@nano.cnr.it, deborah.prezzi@nano.cnr.it

DOI10.24435/materialscloud:2019.0055/v1 (version v1, submitted on 03 October 2019)

How to cite this entry

Claudia Cardoso, Andrea Ferretti, Deborah Prezzi, Termini effects on the optical properties of graphene nanoribbons, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0055/v1.

Description

First principles the optical response of finite-length armchair-edged graphene nanoribbons (AGNRs) within the framework of many-body perturbation theory. As a result of the explicit inclusion of zigzag extremities, we identify low-energy and low-intensity excitations that are expected to be almost independent of the GNR length. These excitations coexist with bulk-like excitations, which have the same origin as the ones characterizing infinite AGNRs. Our results are used to rationalize termini effects on the optical response of GNRs and to shed light on recent photoluminescence data.

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File name Size Description
GNR_N10.zip
MD5MD5: 056da5bb3a48a7ba33197d52d9f147e2
571.6 KiB paper (pdf file) and input (text files) and output (text files) files of the GW/BSE calculations performed with Yambo, and the DFT calculations performed with QUANTUM ESPRESSO, for a finite graphene nanoribbon.
README.txt
MD5MD5: 22a2e6b9f213d2b1fdc25965795364fd
293 Bytes README file with the description of the contents and file format.

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Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference (Paper reporting of the results.)

Keywords

DFT GW optical response graphene nano ribbons BSE

Version history

03 October 2019 [This version]