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Approach: E(k)  Atomistic sp 3 d 5 s* basis includes Crystal symmetry Valley coupling.

Atomistic modeling of thermoelectric power factor in Si Nanowires -- Abhijeet Paul & Gerhard Klimeck. Approach: E(k)  Atomistic sp 3 d 5 s* basis includes Crystal symmetry Valley coupling. Seebeck (S) and Conductance (G)  Landauer’s Method.

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Approach: E(k)  Atomistic sp 3 d 5 s* basis includes Crystal symmetry Valley coupling.

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  1. Atomistic modeling of thermoelectric power factor in Si Nanowires -- Abhijeet Paul & Gerhard Klimeck Approach: E(k)  Atomistic sp3d5s* basis includes • Crystal symmetry • Valley coupling. Seebeck (S) and Conductance (G)  • Landauer’s Method. • Consider [100], [110], [111] SiNWs. Objective: Atomistic effects on Themo-electric Power-Factor (PF) design in ultra-scaled SiNWs. ZT ~1.0 @ T=200K PF = S2G Boukai et. al. Nature 2008 Results : S  strong directional dependence. • W & H < 6nm improves PF. • <111> best PF for all W. Impact: IEEE SNW, 2010 doi: 10.1109/SNW.2010.5562583

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