Issue 18, 2017

Electronic and thermal conduction properties of halogenated porous graphene nanoribbons

Abstract

We investigate the electronic and thermal properties of porous graphene (PG) structures passivated with halogen atoms as possible candidates for efficient thermoelectric devices in the framework of density functional theory (DFT) calculations. Armchair and zigzag halogenated PG nanoribbons are analyzed comparatively. The electronic properties are consistent with the expected behavior for the two types of terminations, however with marked influences introduced by the different halogen atoms. Depending on the pore sizes and halogen type pseudo-gaps in the phononic band structure are visible in the low frequency range, which are particularly important for the thermal conduction at low temperatures. The gaps are systematically displaced towards lower energies as the atomic number of the halogen increases. At the same time, the electronic gap decreases, which is also essential for attaining a large figure of merit in a thermoelectric device. This opens the possibility of tuning both electronic and thermal properties of PG structures by halogen passivation.

Graphical abstract: Electronic and thermal conduction properties of halogenated porous graphene nanoribbons

Supplementary files

Article information

Article type
Paper
Submitted
03 Jan 2017
Accepted
30 Mar 2017
First published
31 Mar 2017

J. Mater. Chem. C, 2017,5, 4435-4441

Electronic and thermal conduction properties of halogenated porous graphene nanoribbons

G. A. Nemnes, C. Visan and A. Manolescu, J. Mater. Chem. C, 2017, 5, 4435 DOI: 10.1039/C7TC00029D

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements