Seebeck coefficient of thermoelectric moleculat junction: First-principles calculations

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 junction 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.Comment: 4 pages; 2 figure

Chiral anomaly and anomalous finite-size conductivity in graphene

Graphene is a monolayer of carbon atoms packed into a hexagon lattice to host two pairs of massless two-dimensional Dirac fermions in the absence of or with negligible spin-orbit coupling. It is known that the existence of non-zero electric polarization in reduced momentum space which is associated with a hidden chiral symmetry will lead to the zero-energy flat band of zigzag nanoribbon. The Adler-Bell-Jackiw chiral anomaly or non-conservation of chiral charges at different valleys can be realized in a confined ribbon of finite width. In the laterally diffusive regime, the finite-size correction to conductivity is always positive and goes inversely with the square of the lateral dimension W, which is different from the finite-size correction inversely with W from boundary modes. This anomalous finite-size conductivity reveals the signature of the chiral anomaly in graphene, and is measurable experimentally.Comment: 5 pages, 2 figure