Abstract
We investigate the thermoelectric transport properties of carbon atomic clusters connected with two Al electrodes using the first-principles density functional analysis combined with the non-equilibrium Green's function approach. We find that due to the quantum interference the thermopower S changes sign for even-odd number of carbon atoms. The thermal conductance κ is always positive with a similar oscillation between even- and odd-number of carbon atoms. Due to the orthogonalization of the wave functions of the atomic electrodes and the carbon clusters, the electric conductance G is very small for certain range of chemical potentials. Giant thermopower is found in this region. Our results show that the thermopower and thermal conductance are sensitively related to the distance d between the carbon atomic cluster and the Al electrodes. Oscillatory behaviors of S and κ are found as d is varied.
Original language | English |
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Pages (from-to) | 2786-2791 |
Number of pages | 6 |
Journal | Carbon |
Volume | 43 |
Issue number | 13 |
DOIs | |
Publication status | Published - Nov 2005 |
Externally published | Yes |
Keywords
- Carbon clusters
- Thermal conductivity
- Transport properties