Thermoelectricity in materials is the result of the coupling between thermal gradients and electrical fields.  The macroscopic transport equations for heat and electrical currents given as linear functions of thermal and electrostatic potential graidents, with the coefficients related to the response functions of the material: thermal conductivity, electrical conductivity, and Seebeck constant. In designing better thermoelectrics one needs to optimize the figure of merit for the material system under consideration.  In this presentation we will discuss the use of fundamental electronic structure theories and molecular level simulations to evaluate the transport coefficients for bulk and nano-scale low dimensional materials for assessing their thermoelectric performance.  Examples will be given from ternary, quaternary bulk compounds, graphene nano ribbons, and nanostructured superlattices.

Modeling the transport propertes for the bulk and nanoscale thermoelectric materials

245th National Meeting (2013)

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