標題: Effect of electron-vibration interactions on the thermoelectric efficiency of molecular junctions
作者: Hsu, Bailey C.
Chiang, Chi-Wei
Chen, Yu-Chang
電子物理學系
Department of Electrophysics
公開日期: 11-七月-2012
摘要: From first-principles approaches, we investigate the thermoelectric efficiency of a molecular junction where a benzene molecule is connected directly to the platinum electrodes. We calculate the thermoelectric figure of merit ZT in the presence of electron-vibration interactions with and without local heating under two scenarios: linear response and finite bias regimes. In the linear response regime, ZT saturates around the electrode temperature T-e = 25 K in the elastic case, while in the inelastic case we observe a non-saturated and a much larger ZT beyond T-e = 25 K attributed to the tail of the Fermi-Dirac distribution. In the finite bias regime, the inelastic effects reveal the signatures of the molecular vibrations in the low-temperature regime. The normal modes exhibiting structures in the inelastic profile are characterized by large components of atomic vibrations along the current density direction on top of each individual atom. In all cases, the inclusion of local heating leads to a higher wire temperature T-w and thus magnifies further the influence of the electron-vibration interactions due to the increased number of local phonons.
URI: http://dx.doi.org/275401
http://hdl.handle.net/11536/16432
ISSN: 0957-4484
DOI: 275401
期刊: NANOTECHNOLOGY
Volume: 23
Issue: 27
結束頁: 
顯示於類別:期刊論文


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