Oscillatory thermopower of carbon chains: First-principles calculations

We investigate the thermoelectric transport through carbon chains connected by two Al leads. Using a Landauer-Buttiker-like formula, we calculate the thermopower and thermoconductance of AlCnAl from first principles. We find that the charge transfer plays an important role in the thermoelectric transport. Because of the charge transfer, the thermopower changes sign for even-odd number of carbon atoms. The thermopower and electric conductance as a function of the gate voltage also exhibit oscillatory behaviors with a phase difference of π2.