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We use first-principles electronic structure methods to calculate the electronic thermoelectric properties (i.e., due to electronic transport only) of single-crystalline bulk n -type silicon-germanium alloys vs Ge composition, temperature, doping concentration, and strain. We find excellent agreement to available experiments for the resistivity, mobility, and Seebeck coefficient. These results are combined with the experimental lattice thermal conductivity to calculate the thermoelectric figure of merit Z T , finding very good agreement with experiments. We predict that 3% tensile hydrostatic strain enhances the n -type Z T by 50% at carrier concentrations of n = 10 20 cm − 3 and a temperature of T = 1200 K. These enhancements occur at different alloy compositions due to different effects: at 50% Ge composition, the enhancements are achieved by a strain induced decrease in the Lorenz number, while the power factor remains unchanged. These characteristics are important for highly doped and high temperature materials, in which up to 50% of the heat is carried by electrons. At 70% Ge, the increase in Z T is due to a large increase in the electrical conductivity produced by populating the high mobility Γ conduction band valley, lowered in energy by strain. [ABSTRACT FROM AUTHOR]

First-principles electronic structure methods are used to predict the mobility of n-type carrier scattering in strained SiGe. We consider the effects of strain on the electron-phonon deformation potentials and the alloy scattering parameters. We calculate the electron-phonon matrix elements and fit them up to second order in strain. We find, as expected, that the main effect of strain on mobility comes from the breaking of the degeneracy of the six Δ and L valleys, and the choice of transport direction. The non-linear effects on the electron-phonon coupling of the Δ valley due to shear strain are found to reduce the mobility of Si-like SiGe by 50% per % strain. We find increases in mobility between 2 and 11 times that of unstrained SiGe for certain fixed Ge compositions, which should enhance the thermoelectric figure of merit in the same order, and could be important for piezoresistive applications. [ABSTRACT FROM AUTHOR]

First-principles electronic structure methods are used to predict the rate of n-type carrier scattering due to phonons in highly-strained Ge. We show that strains achievable in nanoscale structures, where Ge becomes a direct bandgap semiconductor, cause the phonon-limited mobility to be enhanced by hundreds of times that of unstrained Ge, and over a thousand times that of Si. This makes highly tensile strained Ge a most promising material for the construction of channels in CMOS devices, as well as for Si-based photonic applications. Biaxial (001) strain achieves mobility enhancements of 100 to 1000 with strains over 2%. Low temperature mobility can be increased by even larger factors. Second order terms in the deformation potential of the Γ valley are found to be important in this mobility enhancement. Although they are modified by shifts in the conduction band valleys, which are caused by carrier quantum confinement, these mobility enhancements persist in strained nanostructures down to sizes of 20 nm. [ABSTRACT FROM AUTHOR]

A first-principles method is applied to find the intra and intervalley n-type carrier scattering rates for substitutional carbon in silicon. The method builds on a previously developed first-principles approach with the introduction of an interpolation technique to determine the intravalley scattering rates. Intravalley scattering is found to be the dominant alloy scattering process in Si1-x>Cx>, followed by g-type intervalley scattering. Mobility calculations show that alloy scattering due to substitutional C alone cannot account for the experimentally observed degradation of the mobility. We show that the incorporation of additional charged impurity scattering due to electrically active interstitial C complexes models this residual resistivity well. [ABSTRACT FROM AUTHOR]

We present a first-principles method for the calculation of the temperature-dependent relaxation of symmetry-breaking atomic driving forces in photoexcited systems. We calculate the phonon-assisted decay of the photoexcited force on the low-symmetry E_{g} mode following absorption of an ultrafast pulse in Bi, Sb, and As. The force decay lifetimes for Bi and Sb are of the order of 10 fs and in agreement with recent experiments, demonstrating that electron-phonon scattering is the primary mechanism relaxing the symmetry-breaking forces. Calculations for a range of absorbed photon energies suggest that larger amplitude, symmetry-breaking atomic motion may be induced by choosing a pump photon energy which maximizes the product of the initial E_{g} force and its lifetime. The high-symmetry A_{1g} force undergoes a partial decay to a nonzero constant on similar timescales, which has not yet been measured in experiments. The average imaginary part of the electron self-energy over the photoexcited carrier distribution provides a crude indication of the decay rate of symmetry-breaking forces.

The growth, structural and optical properties, and energy band alignments of tensile-strained germanium (ε-Ge) epilayers heterogeneously integrated on silicon (Si) were demonstrated for the first time. The tunable ε-Ge thin films were achieved using a composite linearly graded InxGa1-xAs/GaAs buffer architecture grown via solid source molecular beam epitaxy. High-resolution X-ray diffraction and micro-Raman spectroscopic analysis confirmed a pseudomorphic ε-Ge epitaxy whereby the degree of strain varied as a function of the In(x)Ga(1-x)As buffer indium alloy composition. Sharp heterointerfaces between each ε-Ge epilayer and the respective In(x)Ga(1-x)As strain template were confirmed by detailed strain analysis using cross-sectional transmission electron microscopy. Low-temperature microphotoluminescence measurements confirmed both direct and indirect bandgap radiative recombination between the Γ and L valleys of Ge to the light-hole valence band, with L-lh bandgaps of 0.68 and 0.65 eV demonstrated for the 0.82 ± 0.06% and 1.11 ± 0.03% strained Ge on Si, respectively. Type-I band alignments and valence band offsets of 0.27 and 0.29 eV for the ε-Ge/In(0.11)Ga(0.89)As (0.82%) and ε-Ge/In(0.17)Ga(0.83)As (1.11%) heterointerfaces, respectively, show promise for ε-Ge carrier confinement in future nanoscale optoelectronic devices. Therefore, the successful heterogeneous integration of tunable tensile-strained Ge on Si paves the way for the design and implementation of novel Ge-based photonic devices on the Si technology platform.