Clathrate materials have been the subject of intense interest and research for thermoelectric application. Nevertheless, from the very large number of conceivable clathrate structures, only a small fraction of them have been examined. Since the thermal conductivity of clathrates is inherently small due to their large unit cell size and open-framework structure, the current research on clathrate...

Understanding electron transport across p-stacked systems can help to elucidate the role of intermolecular tunneling in molecular junctions and potentially with the design of highefficiency molecular devices. Here we show how conjugation length and substituent groups influence the electron transport and thermoelectric response in the p-stacked structures by investigating five representative sta...

Understanding electron transport across π-stacked systems can help to elucidate the role of intermolecular tunneling in molecular junctions and potentially with the design of high-efficiency molecular devices. Here we show how conjugation length and substituent groups influence the electron transport and thermoelectric response in the π-stacked structures by investigating five representative st...

First-principles calculations revealing insulator-to-metal transitions in Bi2Te3 and Bi2Te2Se, at 9 GPa and 12.5 GPa, respectively, match with prior experiments. Our electronic band structure calculations and accompanying Boltzmann transport calculations of thermoelectric properties for Bi2-xSbxTe2-ySey alloys explain and predict large power factor changes induced by pressure. Complex band dege...

In this study, we analyze the role of the thermoelectric (TE) properties, namely Seebeck coefficient α, thermal conductivity κ and electrical resistivity ρ, of three different materials in a composite thermoelectric generator (CTEG) under different configurations. The CTEG is composed of three thermoelectric modules (TEMs): (1) two TEMs thermally and electrically connected in series (SC); (2) t...

Clathrate compounds combine aesthetic beauty of their crystal structures with promising thermoelectric properties that have made them one of the most explored family of compounds deemed as base for thermoelectric generators for midand hightemperature application. This chapter surveys crystal and electronic structure and structure-related transport properties of selected types of clathrates and ...