Theoretical Prediction of Enhanced Thermopower in n-doped Si/Ge Superlattices using Effective Mass Approximation

Abstract

We analyze the cross-plane miniband transport in n-doped [001] silicon (Si)/germanium (Ge) superlattices using an effective mass approximation (EMA) approach that correctly accounts for the indirect nature of the Si and Ge band gaps. Direct-gap based EMA has been employed so far to investigate the electronic properties of these superlattices, that does not accurately predict transport properties. We use the Boltzmann transport equation framework in combination with the EMA band analysis, and predict that significant improvement of the thermopower of n-doped Si/Ge superlattices can be achieved by controlling the lattice strain environment in these heterostructured materials. We illustrate that a remarkable degree of tunability in the Seebeck coefficient can be attained by growing the superlattices on various substrates, and varying the periods, and the compositions. Our calculations show up to ~3.2-fold Seebeck enhancement in Si/Ge [001] superlattices over bulk silicon, in the high-doping regime, breaking the Pisarenko relation. The thermopower modulations lead to an increase of power factor by up to 20%. Our approach is generically applicable to other superlattice systems, e.g., to investigate dimensional effects on electronic transport in two-dimensional nanowire and three dimensional nanodot superlattices. A material with high S potentially improves the energy conversion efficiency of thermoelectric applications and additionally, is highly valuable in various Seebeck metrology techniques including thermal, flow, radiation, and chemical sensing applications. We anticipate that the ideas presented here will have a strong impact in controlling electronic transport in various thermoelectric, opto-electronic, and quantum-enhanced materials applications.

arXiv comment11 pages, 3 figures

References in corpus (9)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Electron transport through double quantum dots
• Silicon Quantum Electronics
• Tunable singlet-triplet splitting in a few-electron Si/SiGe quantum dot
• Thermoelectric transport in strained Si and Si/Ge heterostructures
• The Kronig-Penney model extended to arbitrary potentials via numerical matrix mechanics
• Intervalley splitting and intersubband transitions in n-type Si/SiGe quantum wells: pseudopotential vs. effective mass calculation
• Numerical matrix method for quantum periodic potentials
• Calculation of 2D electronic band structure using matrix mechanics

Cited by in corpus (3)

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• Pisarenko's Formula for the Thermopower
• Modulation of Semiconductor Superlattice Thermopower Through Symmetry and Strain