ABSTRACT
The stability and performance of nanoscale junctions are closely related to the local effective temperature. The local effective temperature is mainly caused by the competition between heating and cooling processes in inelastic electron-phonon scat- tering. Local cooling occurs when the rate of energy in cooling exceeds that in heating. Previous research has been done using either specific potential configuration or an adatom to achieve local cooling. We propose an engineer-able local-cooling mechanism in asymmetric two-terminal tunneling junctions, in which one electrode is made of metal, whereas the other is made of a selectable bad-metal, such as heavily-doped polysilicon. The width of energy window of the selectable material, defined as the width covering all possible energy states counting from the conduction band minimum, can be engineered through doping. Interestingly, we have shown that substantial local cooling can be achieved at room temperature when the width of energy window of the low-density electrode is comparable to the energy of the phonon. The unusual local cooling is caused by the narrowed width of energy window, which obstructs the inelastic scattering for heating.
ABSTRACT
From first-principles approaches, we investigate the thermoelectric efficiency of a molecular junction where a benzene molecule is connected directly to the platinum electrodes. We calculate the thermoelectric figure of merit ZT in the presence of electron-vibration interactions with and without local heating under two scenarios: linear response and finite bias regimes. In the linear response regime, ZT saturates around the electrode temperature T(e) = 25 K in the elastic case, while in the inelastic case we observe a non-saturated and a much larger ZT beyond T(e) = 25 K attributed to the tail of the Fermi-Dirac distribution. In the finite bias regime, the inelastic effects reveal the signatures of the molecular vibrations in the low-temperature regime. The normal modes exhibiting structures in the inelastic profile are characterized by large components of atomic vibrations along the current density direction on top of each individual atom. In all cases, the inclusion of local heating leads to a higher wire temperature T(w) and thus magnifies further the influence of the electron-vibration interactions due to the increased number of local phonons.
