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Theoretical Prediction of Enhanced Thermopower in n-Doped Si/Ge Superlattices Using Effective Mass Approximation

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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 to investigate the electronic properties of these superlattices; however, 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 in the thermopower (S) 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 (S) can be attained by growing the superlattices on various substrates and/or varying the periods and the composition of the superlattices. Our calculations show up to \(\sim 3.2\)-fold Seebeck enhancement in Si/Ge [001] superlattices over bulk silicon in the high-doping regime, breaking the Pisarenko relation. And the thermopower modulations lead to an increase in the power factor, \(S^2\sigma \), by up to 20%, where \(\sigma \) is the electronic conductivity. Our approach is generally applicable to other superlattice systems, such as to investigate the electronic transport properties of 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, optoelectronic, and quantum-enhanced heterostructured materials applications.

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Acknowledgments

The work is funded by the Defense Advanced Research Projects Agency (Defense Sciences Office) [Agreement No. HR0011-16-2-0043]. All computations were performed using the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562.

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  1. Ann and H.J. Smead Aerospace Engineering Sciences, University of Colorado Boulder, Boulder, CO, 80303, USA

    Manoj Settipalli & Sanghamitra Neogi

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  1. Manoj Settipalli
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Settipalli, M., Neogi, S. Theoretical Prediction of Enhanced Thermopower in n-Doped Si/Ge Superlattices Using Effective Mass Approximation. J. Electron. Mater. 49, 4431–4442 (2020). https://doi.org/10.1007/s11664-020-08136-4

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