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Electronic and thermal conduction properties of halogenated porous graphene nanoribbons

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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

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Publication details

The article was received on 03 Jan 2017, accepted on 30 Mar 2017 and first published on 31 Mar 2017


Article type: Paper
DOI: 10.1039/C7TC00029D
Citation: J. Mater. Chem. C, 2017, Advance Article
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    Electronic and thermal conduction properties of halogenated porous graphene nanoribbons

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

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