Excellent thermoelectric properties induced by different contact geometries in phenalenyl-based single-molecule devices.
Sci Rep
; 7(1): 10842, 2017 09 07.
Article
em En
| MEDLINE
| ID: mdl-28883653
ABSTRACT
We investigated the thermoelectric properties of phenalenyl-based molecular devices by using the non-equilibrium Green's function method combined with density function theory. The results show that the thermoelectric performance of molecular device can be significantly improved by different contact geometries. The ZT value of the device can reach 1.2 at room temperature, which is two orders of magnitude higher than that of graphene. Moreover, the change of the coupling between molecule and electrodes can also enhance the ZT value. The ZT value can be further optimized to 1.4 at 300 K and 5.9 at 100 K owing to the decrease of electronic thermal conductance and almost unchanged power factor.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Sci Rep
Ano de publicação:
2017
Tipo de documento:
Article
País de afiliação:
China