Oscillatory and sign-alternating behaviors of the Seebeck coefficients in carbon monatomic junctions

Abstract

In the framework of density functional theory combined with the Lippmann-Schwinger formalism in scattering approaches, we calculate the Seebeck coefficients for carbon atom chains sandwiched between aluminum electrodes from first principles. The most striking feature is that the Seebeck coefficients are length dependent, and can be negative (n type) or positive (p type) for odd- or even-numbered carbon atom chains. Alternating n-type and p-type material properties of carbon atom chains are due to the full-and half-filled pi* -orbital states near the chemical potential.