Journal
JOURNAL OF COMPUTATIONAL ELECTRONICS
Volume 12, Issue 4, Pages 611-622Publisher
SPRINGER
DOI: 10.1007/s10825-013-0522-3
Keywords
Thermoelectrics; Tight-binding; sp(3)d(5)s*; Modified valence-force-field; Boltzmann transport; Seebeck coefficient; Thermoelectric power factor; Silicon ultra-thin layers; ZT figure of merit
Funding
- European Community [FP7-263306]
- Austrian Science Fund (FWF) [P25368-N30]
- Austrian Science Fund (FWF) [P 25368] Funding Source: researchfish
- Austrian Science Fund (FWF) [P25368] Funding Source: Austrian Science Fund (FWF)
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Low-dimensional semiconductors are considered promising candidates for thermoelectric applications with enhanced performance because of a drastic reduction in their thermal conductivity, kappa(l), 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 thermoelectric properties of ultra-thin Si layers of thicknesses below 10 nm. The Linearized Boltzmann theory is coupled: (i) to the atomistic sp(3)d(5)s* tight-binding (TB) model for the electronic properties of the thin layers, and (ii) to the modified valence-force-field method (MVFF) for the calculation of the thermal conductivity of the thin layers. We calculate the room temperature electrical conductivity, Seebeck coefficient, power factor, thermal conductivity, and ZT figure of merit of ultra-thin p-type Si layers (UTLs). We describe the numerical formulation of coupling TB and MVFF to the linearized Boltzmann transport formalism. The properties of UTLs are highly anisotropic, and optimized thermoelectric properties can be achieved by the choice of the appropriate transport and confinement orientations, as well as layer thickness.
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