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

Band structure engineering through orbital interaction for enhanced thermoelectric power factor

Pressure-induced insulator-to-metal transitions for enhancing thermoelectric power factor in bismuth telluride-based alloys.

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...

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...

Full-Band Calculations of Thermoelectric Properties of Si Nanowires and Thin Layers

Low-dimensional semiconductors are considered promising candidates for thermoelectric applications with enhanced performance because of a drastic reduction in their thermal conductivity, κl, and possibilities of enhanced power factors. This is also the case for traditionally poor thermoelectric materials such as silicon. This work presents atomistic simulations for the electronic, thermal, and ...

Transport properties and valence band feature of high-performance (GeTe)85(AgSbTe2)15 thermoelectric materials

This paper aims at elucidating the origin of the high thermoelectric power factor of p-type (AgxSbTex/2+1.5)15(GeTe)85 (TAGS) thermoelectric materials with 0.46 x 6 1.2. All samples exhibit good thermoelectric figures of merit (zT) which reach 1.5 at 700K for x = 0.6. Thermoelectric and thermomagnetic transport properties (electrical resistivity, Seebeck, Hall and transverse Nernst–Ettinghausen...