Spectacular enhancement of thermoelectric phenomena in chemically synthesized graphene nanoribbons with substitution atoms.

We analyze theoretically the transport and thermoelectric properties of graphene nanoribbons of a specific geometry, which have been synthesized recently from polymers [Cai, et al., Nature, 2011, 466, 470]. When such nanoribbons are modified at one of the two edges by Al or N substitutions, they acquire a ferromagnetic moment localized at the modified edge. We present numerical results on the electronic structure and thermoelectric properties (including also spin thermoelectricity) of the modified nanoribbons. The results show that such nanoribbons can display large thermoelectric efficiency in certain regions of chemical potential, where the corresponding electric and spin figures of merit achieve unusually large values. The enhancement of thermoelectric efficiency follows from a reduced phonon heat conductance of the nanoribbons and from their peculiar electronic band structure. Thus, such nanoribbons are promising for practical applications in nanoelectronic and spintronic devices.

Boron nitride zigzag nanoribbons: optimal thermoelectric systems.

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach. Nanoribbons with edges passivated with hydrogen, as well as those with bare edges are analyzed. It is shown that one spin channel in the nanoribbons of 0HB-0HN and 2HB-1HN types becomes nonconductive slightly above the Fermi level, and therefore such nanoribbons reveal remarkable spin related thermoelectric phenomena and are promising materials for thermoelectric nanodevices. Thermoelectricity in BN nanoribbons of other types is less efficient and therefore these materials are less interesting for applications.

Spin effects in thermoelectric phenomena in SiC nanoribbons.

Using ab initio methods we calculate the thermoelectric and spin thermoelectric properties of zigzag SiC nanoribbons, asymmetrically terminated with hydrogen. Such nanoribbons display a ferromagnetic ground state, with edge magnetic moments oriented in parallel. Both thermopower and spin thermopower have been determined as a function of chemical potential and temperature. To find the thermoelectric efficiency, the total heat conductance has been calculated, i.e. the electronic and phonon contributions. Numerical results for SiC nanoribbons are compared with those for graphene and silicene ones.

Enhanced thermoelectric efficiency in ferromagnetic silicene nanoribbons terminated with hydrogen atoms.

Using ab initio methods we calculate thermoelectric and spin thermoelectric properties of silicene nanoribbons with bare, mono-hydrogenated and di-hydrogenated edges. Asymmetric structures, in which one edge is either bare or di-hydrogenated while the other edge is mono-hydrogenated (0H-1H and 2H-1H nanoribbons), have a ferromagnetic ground state and display remarkable conventional and spin thermoelectric properties. Strong enhancement of the thermoelectric efficiency, both conventional and spin ones, results from a very specific band structure of such nanoribbons, where one spin channel is blocked due to an energy gap while the other spin channel is highly conductive. In turn, 0H-2H and 2H-2H nanoribbons (with one edge being either bare or di-hydrogenated and the other edge being di-hydrogenated) are antiferromagnetic in the ground state. Accordingly, the corresponding spin channels are equivalent, and only conventional thermoelectric effects can occur in these nanoribbons.

Interference effects in a double quantum dot system with inter-dot Coulomb correlations.

Electron transport through a double quantum dot system is studied with the use of the Green function formalism based on the equation of motion method, and an interplay between interference and Coulomb blockade effects due to inter-dot correlations is discussed. A double structure with two Fano resonances (or antiresonances) is found in the conductance spectrum. Fano features are weakly influenced by the presence of Coulomb interaction but the conductance is strongly suppressed in the energy region with the Fermi level in the leads close to the aligned levels of both dots. This Coulomb blockade effect takes place when the coupling between the dots is of repulsive character. On the other hand, the conductance of an artificial molecule with attractive inter-dot coupling is only slightly modified in this energy region. As a sign of the coupling can be easily changed in a presence of an external magnetic field by changes of the magnetic flux there is the possibility to control variations of the conductance, which may be important from the application point of view.

Unique magnetic and thermoelectric properties of chemically functionalized narrow carbon polymers.

We analyze magnetic, transport and thermoelectric properties of narrow carbon polymers, which are chemically functionalized with nitroxide groups. Numerical calculations of the electronic band structure and the corresponding transmission function are based on density functional theory. Transport and thermoelectric parameters are calculated in the linear response regime, with particular interest in charge and spin thermopowers (charge and spin Seebeck effects). Such nanoribbons are shown to have thermoelectric properties described by large thermoelectric efficiency, which makes these materials promising from the application point of view.

Enhancement of thermoelectric efficiency in a two-level molecule.

Electron and energy transport through a two-level molecule (quantum dot) with intra- and inter-level Coulomb correlations is studied using the non-equilibrium Green function formalism. Thermoelectric coefficients are determined in the regime of linear transport for a wide range of gate voltages and temperature. At low temperatures Coulomb blockade effects lead to oscillations of thermal conductance which are well correlated with oscillations in electron conductance. Due to different probabilities of particular one- and two-particle configurations, the intensities of the peaks corresponding to resonant states are different, which results in the selection of channels active in the transport. Additional selection can be obtained for molecules with level-dependent tunnelling rates to external electrodes. In such systems, channels with strongly reduced heat transfer can appear, which results in an enhancement of the thermal efficiency.