Effect of Electron-Phonon and Electron-Impurity Scattering on Electronic Transport Properties of Silicon/Germanium Superlattices

TL;DR

This study uses first-principles calculations to analyze how electron-phonon and electron-impurity scattering influence the electronic transport properties of Si/Ge superlattices, revealing significant effects on power-factor and thermoelectric efficiency.

Contribution

It introduces a detailed scattering model including phonons and impurities, providing new insights into electronic property variations in superlattices under different strain conditions.

Findings

Inclusion of scattering processes can enhance peak power-factors by ~1.56 times.

Lattice strain environments can dramatically reduce power-factors.

Electronic properties vary significantly with composition and substrate, affecting thermoelectric performance.

Abstract

Semiconductor superlattices have been extensively investigated for thermoelectric applications, to explore the effects of compositions, interface structures, and lattice strain environments on the reduction of thermal conductivity, and improvement of efficiency. Most studies assumed that their electronic properties remain unaffected compared to their bulk counterparts. However, recent studies demonstrated that electronic properties of silicon (Si)/germanium (Ge) superlattices show significant variations depending on compositions and growth substrates. These studies used a constant relaxation time approximation, and ignored the effects of electron scattering processes. Here, we consider electron scattering with phonons and ionized impurities, and report first-principles calculations of electronic transport properties including the scattering rates. We investigate two classes of Si/Ge superlattices: superlattices with varied compositions grown on identical substrates and with identical compositions but grown on different substrates. We illustrate the relationship between the energy bands of the superlattices and the electron-phonon relaxation times. We model the electron-ionized impurity interaction potentials by accounting for the in-plane and the cross-plane structural anisotropy. Our analysis reveals that the inclusion of electron-phonon and electron-impurity scattering processes can lead to ~1.56-fold improved peak power-factors, compared to that of bulk Si. We observe that superlattices can also display dramatically reduced power-factors for specific lattice strain environments. Such reduction could cancel out thermoelectric efficiency improvements due to reduced thermal conductivities. Our study provides insight to predict variation of electronic properties due to changes in lattice strain environments, essential for designing superlattices with optimized electronic properties.