Seebeck coefficient of thermoelectric molecular junctions: First-principles calculations

First principles explanation of the positive Seebeck coefficient of lithium.

Lithium is one of the simplest metals, with negative charge carriers and a close reproduction of free-electron dispersion. Experimentally, however, Li is one of a handful of elemental solids (along with Cu, Ag, and Au) where the sign of the Seebeck coefficient (S) is opposite to that of the carrier. This counterintuitive behavior still lacks a satisfactory interpretation. We calculate S fully f...

Using First Principles Density Functional Theory Methods to Model the Seebeck Coefficient of Bulk Silicon

LIBRARIES The author hereby grants to MIT permission to reproduce and to distribute publicly paper and electronic copies of this thesis document in whole or in part in any medium now known or hereftcrprcatcd. Abstract: Thermoelectrics are gaining significant amounts of attention considering their relevance today in the areas of sustainable energy generation and energy efficiency. In this thesis...

Inelastic effects in molecular junction transport: Scattering and self-consistent calculations for the Seebeck coefficient

The influence of molecular vibration on the Seebeck coefficient is studied within a simple model. Results of a scattering theory approach are compared to those of a full self-consistent nonequilibrium Green’s function scheme. We show, for a reasonable choice of parameters, that inelastic effects have non-negligible influence on the resulting Seebeck coefficient for the junction. We note that th...

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

Seebeck coefficient of one electron