Polar Quasi-Confined Optical Phonon Modes in Wurtzite Quasi-One-Dimensional GaN/Al_xGa_(1-x)N Quantum Well Wires

Based on the dielectric continuum model and Loudon＇s uniaxial crystal model,quasi-confined （QC） optical phonon modes and electron-QC phonon coupling functions in quasi-one-dimensional （QID） wurtzite quantum well wires （QWWs） are deduced and analyzed. Numerical calculations on an AIN/GaN/AIN wurtzite QWW are performed. The results reveal that the dispersions of the QC modes are quite obvious only when the free wavenumber kz in the z-direction and the azimuthal quantum number m are small. The reduced behavior of the QC modes in wurtzite quantum systems is clearly observed. Through the discussion of the electron-QC mode coupling functions,it is found that the lower-frequency QC modes in the high-frequency region play a more important role in the electron-QC phonon interactions. Moreover,our computations also prove that kz and m have a similar influence on the electron-QC phonon coupling properties.

Phonon States and Dispersive Spectra of Polar Optical Phonons in Quasi-One-Dimensional Nanowires of Wurtzite ZnO and Zinc-Blend MgO Semiconductors

Within the framework of the macroscopic dielectric continuum model and Loudon＇s uniaxial crystal model, the phonon modes of a wurtzite/zinc-blende one-dimensional （1D） cylindrical nanowire （NW） are derived and studied. The analytical phonon states of phonon modes are given. It is found that there exist two types of polar phonon modes, i.e. interface optical （IO） phonon modes and the quasi-confined （QC） phonon modes existing in 1D wurtzite/zinc-blende NWs. Via the standard procedure of field quantization, the Fr6hlich electron-phonon interaction Hamiltonians are obtained. Numerical calculations of dispersive behavior of these phonon modes on a wurtzite/zinc-blende ZnO/MgO NW are performed. The frequency ranges of the IO and QC phonon modes of the ZnO/MgO NWs are analyzed and discussed. It is found that the IO modes only exist in one frequency range, while QC modes may appear in three frequency ranges. The dispersive properties of the IO and QC modes on the free wave-number kz and the azimuthal quantum number m are discussed. The analytical Hamiltonians of electron-phonon interaction obtained here are quite useful for further investigating phonon influence on optoelectronics properties of wurtzite/zinc-blende 1D NW structures.

First principles study and comparison of vibrational and thermodynamic properties of XBi(X=In,Ga,B,Al)

In the present work, vibrational and thermodynamic properties of XBi（X = B, Al, Ga, In） compounds are compared and investigated. The calculation is carried out using density functional theory（DFT） within the generalized gradient approximation（GGA） in a plane wave basis, with ultrasoft pseudopotentials. The lattice dynamical properties are calculated using density functional perturbation theory（DFPT） as implemented in Quantum ESPRESSO（QE） code. Thermodynamic properties involving phonon density of states（DOS） and specific heat at constant volume are investigated using quasiharmonic approximation（QHA） package within QE. The phonon dispersion diagrams for InBi, GaBi, BBi, and AlBi indicate that there is no imaginary phonon frequency in the entire Brillouin zone, which proves the dynamical stability of these materials. BBi has the highest thermal conductivity and InBi has the lowest thermal conductivity. AlBi has the largest and GaBi has the smallest reststrahlen band which somehow suggests the polar property of XBi materials. The phonon gaps for InBi, GaBi, BBi and AlBi are about 160 cm^-1, 150 cm^-1, 300 cm^-1, and 150 cm^-1, respectively. For all compounds,the three acoustic modes near the gamma point have a linear behavior. C_V is a function of T-3 at low temperatures while for higher temperatures it asymptotically tends to a constant as expected.

One-phonon resonant electron Raman scattering in multilayer coaxial cylindrical Alx Gal_xAs/GaAs quantum cables＊

We have presented a theoretical calculation of the differential cross section （DCS） for the electron Ra- man scattering （ERS） process associated with the interface optical （IO） and surface optical （SO） phonons in mul- tilayer coaxial cylindrical AlxGal-xAs/GaAs quantum cables （QC）. We consider the Frohlich electron-phonon interaction in the framework of the dielectric continuum approach. The selection rules for the processes are stud- ied. Singularities are found to be sensitively size-dependent and by varying the size of the QC, it is possible to control the frequency shift in the Raman spectra. A discussion of the phonon behavior for the QC with different size is presented. The numerical results are also compared with those of experiments.