Abstract
The thermal, electrical and thermoelectric properties in edge modified zigzag graphene nanoribbon are analyzed carefully by nonequilibrium Green's function formalism combined with first principles calculation. Epoxy (-O-) and hydroxyl groups (-OH) are considered for the ZGNR edge modification (ZGNR-O and ZGNR-OH). The results show that ZGNR-O and ZGNR-OH both can suppress obviously the phonon transport, leading to low phonon thermal conductance. While ZGNR-O and ZGNR-OH hardly suppress electron transport within the positive energy, which induces one conductance quantum plateau can be observed in ZGNR-O and ZGNR-OH. At the negative energies, ZGNR-O can suppress obviously the electron transport, which induces violent fluctuation of electronic transmissions, leading to high Seebeck coefficient and enhanced thermopower.
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