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

Large-N scaling behavior of the quantum fisher information in the Dicke model

Quantum Fisher information (QFI) of the reduced two-atom state is employed to capture the quantum criticality of the superradiant phase transition in the Dicke model in the infinite size and finite-$N$ systems respectively. The analytical expression of the QFI of its ground state is evaluated explicitly. And finite-size scaling analysis is performed with the large accessible system size due to the effective bosonic coherent-state technique. We also investigate the large-size scaling behavior of the scaled QFI of the reduced $N$-atom state and show the accurate exponent.Comment: 6pages,2figure