Enhanced thermoelectric performance in Mg_3+xSb_1.5Bi_0.49Te_0.01<i>via</i> engineering microstructure through melt-centrifugation

Enhanced thermoelectric performance of a chalcopyrite compound CuIn3Se5−xTex (x = 0~0.5) through crystal structure engineering

In this work the chalcopyrite CuIn3Se5-xTex (x = 0~0.5) with space group through isoelectronic substitution of Te for Se have been prepared, and the crystal structure dilation has been observed with increasing Te content. This substitution allows the anion position displacement ∆u = 0.25-u to be zero at x ≈ 0.15. However, the material at x = 0.1 (∆u = 0.15 × 10-3), which is the critical Te cont...

Designing high-performance layered thermoelectric materials through orbital engineering

Thermoelectric technology, which possesses potential application in recycling industrial waste heat as energy, calls for novel high-performance materials. The systematic exploration of novel thermoelectric materials with excellent electronic transport properties is severely hindered by limited insight into the underlying bonding orbitals of atomic structures. Here we propose a simple yet succes...

On Electronic Structure Engineering and Thermoelectric Performance

Engineering enhanced thermoelectric properties in zigzag graphene nanoribbons

We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities, and edge roughness along the nanoribbon’s length. A nearest-neighbor tight-binding model for the electronic structure and a fourth nearest-neighbor force constant model for the phonon bandstructure are used. For transport, we employ quantum me...

Band structure engineering through orbital interaction for enhanced thermoelectric power factor Citation

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