Electronic structure and thermoelectric properties ofCuRh1−xMgxO2

On Electronic Structure Engineering and Thermoelectric Performance

Ab-initio study of Electronic, Optical, Dynamic and Thermoelectric properties of CuSbX2 (X=S,Se) compounds

Abstract: In this work we investigate the electronic, optical, dynamic and thermoelectric properties of ternary copper-based Chalcogenides CuSbX2 (X= S, Se) compounds. Calculations are based on density functional theory and the semi-classical Boltzmann theory. Computations have been carried out by using Quantum-Espresso (PWSCF) package and ab-initio pseudo-potential technique. To estimate the e...

Thermoelectric Materials: Principles, Structure, Properties, and Applications

During the 1990s there was a heightened interest in the field of thermoelectrics driven by the need for more efficient materials for electronic refrigeration and power generation (Nolas et al. 2002, Tritt et al. 2000a, Tritt et al. 1998, Tritt et al. 1997). Proposed industrial and military applications of thermoelectric (TE) materials are generating increased activity in this field by demanding...

Effect of length and contact chemistry on the electronic structure and thermoelectric properties of molecular junctions.

We present a combined experimental and computational study that probes the thermoelectric and electrical transport properties of molecular junctions. Experiments were performed on junctions created by trapping aromatic molecules between gold electrodes. The end groups (-SH, -NC) of the aromatic molecules were systematically varied to study the effect of contact coupling strength and contact che...

Electronic structure and thermoelectric properties of pnictogen-substituted ASn1.5Te1.5 (A = Co, Rh, Ir) skutterudites