Claudia Cardoso^1*, Andrea Ferretti^1*, Deborah Prezzi^1*

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]

Publication date: Oct 03, 2019

How to cite this record

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

Materials Cloud sections using this data

Files

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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External references

Keywords

DFT GW optical response graphene nano ribbons BSE