Reversal of ferroelectric domains by ultrashort optical pulses

The response of a soft-phonon ferroelectric material subjected to a high-intensity optical pulse of duration much shorter than the period of the phonon is modeled using a classical, finite-temperature simulation. It is found that complete, permanent reversal of the orientation of the ferroelectric domains may occur even when the energy per atom imparted by the light pulse is much less than the average thermal energy. The result raises the possibility of using the effect to create optical switches or data storage media with switching times less than 10 psec

Scattering of carriers by coupled plasmon-phonon modes in bulk polar semiconductors and polar semiconductor heterostructures

We present a general treatment of carrier scattering by coupled phonon-plasmon collective modes in polar semiconductors, taking anharmonic phonon decay into account and self-consistently calculating carrier momentum relaxation rates and carrier mobility in a parabolic band model. We iteratively solve the weak-field Boltzmann equations for carriers and collective modes and obtain their nonequilibrium distribution functions. Both the scattering rates and the anharmonic decay of the coupled modes are expressed through the total dielectric function of the semiconductor, consisting of a damped lattice dielectric function, and a temperature dependent random phase approximation dielectric function for the carrier plasma. We show that the decay of the coupled modes has a significant effect on the contribution to the mobility limited by carrier-coupled mode scattering. We also propose a scalar quantity, the phonon dissipation weight factor, with which this effect can be estimated from an analytic expression. We apply this treatment to dynamically screened electron-longitudinal optical phonon scattering in bulk polar semiconductors, and to dynamically screened remote phonon scattering in polar heterostructures where monolayers of MoS2 are sandwiched between various polar dielectrics. We find that a dynamic treatment of the remote phonon scattering yields mobilities up to 75% higher than a static screening approximation does for structures which consist of a monolayer of MoS2 between hafnia and silica. Moreover, we show that accounting for the nonzero thickness of the MoS2 interface layer has an important effect on the calculated mobility in the same structure

First principles calculation of electron-phonon and alloy scattering in strained SiGe

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

Giant piezoresistance in silicon-germanium alloys

We use first-principles electronic structure methods to show that the piezoresistive strain gauge factor of single-crystalline bulk n-type silicon-germanium alloys at carefully controlled composition can reach values of G = 500, three times larger than that of silicon, the most sensitive such material used in industry today. At cryogenic temperatures of 4 K we find gauge factors of G = 135 000, 13 times larger than that observed in Si whiskers. The improved piezoresistance is achieved by tuning the scattering of carriers between different (Delta and L) conduction band valleys by controlling the alloy composition and strain configuration

First-principles calculation of carrier-phonon scattering in n-type Si1−xGex alloys

First-principles electronic structure methods are used to find the rates of inelastic intravalley and intervalley n-type carrier scattering in Si1-xGex alloys. Scattering parameters for all relevant Delta and L intra- and intervalley scattering are calculated. The short-wavelength acoustic and the optical phonon modes in the alloy are computed using the random mass approximation, with interatomic forces calculated in the virtual crystal approximation using density functional perturbation theory. Optical phonon and intervalley scattering matrix elements are calculated from these modes of the disordered alloy. It is found that alloy disorder has only a small effect on the overall inelastic intervalley scattering rate at room temperature. Intravalley acoustic scattering rates are calculated within the deformation potential approximation. The acoustic deformation potentials are found directly and the range of validity of the deformation potential approximation verified in long-wavelength frozen phonon calculations. Details of the calculation of elastic alloy scattering rates presented in an earlier paper are also given. Elastic alloy disorder scattering is found to dominate over inelastic scattering, except for almost pure silicon (x approximate to 0) or almost pure germanium (x approximate to 1), where acoustic phonon scattering is predominant. The n-type carrier mobility, calculated from the total (elastic plus inelastic) scattering rate, using the Boltzmann transport equation in the relaxation time approximation, is in excellent agreement with experiments on bulk, unstrained alloys.

First-principles calculation of femtosecond symmetry-breaking atomic forces in photoexcited Bismuth

We present a first-principles method for the calculation of the polarization-dependent atomic forces resulting from optical excitation in a solid. We calculate the induced force driving the E-g phonon mode in bismuth immediately after absorption of polarized light. When radiation with polarization perpendicular to the c axis is absorbed, the photoexcited charge density breaks the threefold rotational symmetry, leading to an atomic force component perpendicular to the axis. We calculate the initial excited electronic distribution as a function of photon energy and polarization and find the resulting atomic force components parallel and perpendicular to the axis. The magnitude of the calculated force is in excellent agreement with that derived from recent measurements of the amplitude of E-g atomic motion and the decay time of several femtoseconds for the driving force

Giant enhancement of n-type carrier mobility in highly strained germanium nanostructures

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 Gamma 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

First-principles calculation of alloy scattering in GexSi1-x

First-principles electronic structure methods are used to find the rates of intravalley and intervalley n-type carrier scattering due to alloy disorder in Si1-xGex alloys. The required alloy scattering matrix elements are calculated from the energy splitting of nearly degenerate Bloch states which arises when one average host atom is replaced by a Ge or Si atom in supercells containing up to 128 atoms. Scattering parameters for all relevant Delta and L intravalley and intervalley alloy scattering are calculated. Atomic relaxation is found to have a substantial effect on the scattering parameters. f-type intervalley scattering between Delta valleys is found to be comparable to other scattering channels. The n-type carrier mobility, calculated from the scattering rate using the Boltzmann transport equation in the relaxation time approximation, is in excellent agreement with experiments on bulk, unstrained alloys

First-principles calculation of P-type alloy scattering in Si1-xGex

The p-type carrier scattering rate due to alloy disorder in Si1-xGex alloys is obtained from first principles. The required alloy scattering matrix elements are calculated from the energy splitting of the valence bands, which arise when one average host atom is replaced by a Ge or Si atom in supercells containing up to 128 atoms. Alloy scattering within the valence bands is found to be characterized by a single scattering parameter. The hole mobility is calculated from the scattering rate using the Boltzmann transport equation in the relaxation time approximation. The results are in good agreement with experiments on bulk, unstrained alloys.

First-principles investigation of the alloy scattering potential in dilute Si(1-x)C(x)

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-xCx, 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