標題: Seebeck coefficient of thermoelectric molecular junctions: First-principles calculations
作者: Liu, Yu-Shen
Chen, Yu-Chang
電子物理學系
Department of Electrophysics
關鍵字: ab initio calculations;Fermi level;molecular electronics;Seebeck effect
公開日期: 1-May-2009
摘要: A first-principles approach is presented for the thermoelectricity in molecular junctions formed by a single molecule contact. The study investigates the Seebeck coefficient considering the source-drain electrodes with distinct temperatures and chemical potentials in a three-terminal geometry junction. We compare the Seebeck coefficient in the amino-substituted and unsubstituted butanethiol junctions and observe interesting thermoelectric properties in the amino-substituted junction. Due to the novel states around the Fermi levels introduced by the amino substitution, the Seebeck coefficient could be easily modulated by using gate voltages and biases. When the temperature in one of the electrodes is fixed, the Seebeck coefficient varies significantly with the temperature in the other electrode and such dependence could be modulated by varying the gate voltages. As the biases increase, richer features in the Seebeck coefficient are observed, which are closely related to the transmission functions in the vicinity of the left and right Fermi levels.
URI: http://dx.doi.org/10.1103/PhysRevB.79.193101
http://hdl.handle.net/11536/7259
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.79.193101
期刊: PHYSICAL REVIEW B
Volume: 79
Issue: 19
起始頁: 0
結束頁: 0
Appears in Collections:Articles


Files in This Item:

  1. b640248dd05efc99e282718b34544de4.pdf