Journal
PHYSICAL REVIEW B
Volume 88, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.115429
Keywords
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Funding
- National Science Council (Taiwan) [NSC 100-2112-M-009-012-MY3]
- Ministry of Education, Aiming for Top University Plan (MOE ATU2)
- National Center for Theoretical Sciences
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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.
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