In this work, we investigated the tensile and compression forces effect on the thermal conductivity of silicon. We used the equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic potentials. More specifically, we tested Stillinger-Weber, Tersoff, Environment-Dependent Interatomic Potential, and Modified Embedded Atom Method potentials for the description of silicon atom motion under different strain and temperature conditions. It was shown that the Tersoff potential gives a correct trend of the thermal conductivity with the hydrostatic strain, while other potentials fail, especially when the compression strain is applied. Additionally, we extracted phonon density of states and dispersion curves from molecular dynamics simulations. These data were used for direct calculations of the thermal conductivity considering the kinetic theory approach. Comparison of molecular dynamics and kinetic theory simulations results as a function of strain and temperature allowed us to investigate the different factors affecting the thermal conductivity of the strained silicon.

Due to their inherent physical properties, thin-film Si/SiGe heterostructures have specific thermal management applications in advanced integrated circuits and this in turn is essential not only to prevent a high local temperature and overheat inside the circuit, but also generate electricity through the Seebeck effect. Here, we were able to enhance the Seebeck effect in the germanium composite quantum dots (CQDs) embedded in silicon by increasing the number of thin silicon layers inside the dot (multi-fold CQD material). The Seebeck effect in the CQD structures and multi-layer boron atomic layer-doped SiGe epitaxial films was studied experimentally at temperatures in the range from 50 to 300 K and detailed calculations for the Seebeck coefficient employing different scattering mechanisms were made. Our results show that the Seebeck coefficient is enhanced up to ≈40% in a 3-fold CQD material with respect to 2-fold Ge/Si CQDs. This enhancement was precisely modeled by taking into account the scattering of phonons by inner boundaries and the carrier filtering by the CQD inclusions. Our model is also able to reproduce the observed temperature dependence of the Seebeck coefficient in the B atomic layer-doped SiGe fairly well. We expect that the phonon scattering techniques developed here could significantly improve the thermoelectric performance of Ge/Si materials through further optimization of the layer stacks inside the quantum dot and of the dopant concentrations.

A simple and time consuming theoretical model that predicts the thermal conductivity of SiO₂ layers with embedded Ge quantum dots is proposed. It takes into account the structural relaxation in the SiO₂ matrix, deviation in mass density of the dots compared to the surrounding matrix and strains associated with the dots.

We present computational results for strain effects on charge carrier confinement in GexSi1$-${}x quantum dots (QDs) grown on an oxidized Si surface. The strain and free carrier probability density distributions are obtained using the continuum elasticity theory and the effective-mass approximation implemented by a finite-element modeling scheme. Using realistic parameters and conditions for hemisphere and pyramid QDs, it is pointed out that an uncapped hemisphere dot deposited on the Si surface with an intermediate ultrathin oxide layer offers advantageous electron-hole separation distances with respect to a square-based pyramid grown directly on Si. The enhanced separation is associated with a larger electron localization depth in the Si substrate for uncapped hemisphere dots. Thus, for dot diameters smaller than 15\char21{}20 nm and surface density of the dots (nQD) ranging from about 1010 to 1012 cm$-${}2, the localization depth may be enhanced from about 8 nm for a pyramid to 38 nm for a hemisphere dot. We find that the effect in a hemisphere dot is very sensitive to the dot density and size, whereas the localization depth is not significantly affected by the variation of the Ge fraction x in GexSi1$-${}x and the aspect ratio of the dot. We also calculate the effect of the fixed oxide charge (Qox) with densities ranging from 10$-${}9 to 10$-${}7 C/cm2 for 10-$\Omega${}cm p-type Si wafers on the carrier confinement. Although the confinement potential can be strongly perturbed by the charge at nQD less than $\approx${}4\ifmmode\times\else\texttimes\fi{}1011 cm$-${}2, it is not very sensitive to the value of Qox at higher nQD. Since, to our knowledge, there are no data on carrier confinement for Ge QDs deposited on oxidized Si surfaces, these results might be applicable to functional devices utilizing separated electrons and holes such as photovoltaic devices, spin transistors, and quantum computing components. The use of hemisphere QDs placed on oxidized Si rather than pyramid dots grown on bare Si may help to confine charge carriers deeper inside the Ge/Si heterostructure in order to reduce the influence of surfaces and interfaces on transport properties of the structures.