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A multi-scale modeling of electron transport via a metal-semiconductor interface is carried out by coupling ab initio calculations with three-dimensional finite element ensemble Monte Carlo simulations. The results for the Mo/GaAs (001) interface show that variations of the electronic properties with the distance from the interface have a strong impact on the transport characteristics. In particular, the calculated tunneling barrier differs dramatically from that of the ideal Schottky model of an abrupt metal-semiconductor interface. The band gap narrowing near the interface lowers resistivity by more than one order of magnitude: from 2.1×10-8 Ωcm² to 4.7×10-10 Ωcm². The dependence of the electron effective mass from the distance to the interface also plays an important role bringing resistivity to 7.9×10-10 Ωcm².
We present a single-mode relaxation-time theory of phonon conductivity of semisonductor superlattices with nanoscale periodicities. Analytic expressions have been obtained for phonon-interface scattering and phonon-phonon scattering taking into consideration the effects of interfaces and the presence of two materials in superlattices. Numerical calculations have been performed by using phonon eigensolutions obtained from an enhanced adiabatic bond charge model and by carrying out Brillouin zone integration using the special q-points scheme. The experimental measured conductivity results for Si(19)/Ge(5) and Si(72)/Ge(30) superlattices have been successfully explained.
We present a theory of three-phonon interactions in nanophononic semiconductors at 300˜K. The intrinsic lifetime of phonon modes is estimated from the application of Fermi's Golden Rule, based on realistic phonon dispersion relations and a quasi-continuum model for the cubic anharmonicity. We show that the lifetime of phonon modes in the Si(0.543˜nm)/- Ge(0.543˜nm) superlattice is shorter than the average of results for bulk Si and Ge. This is explained in terms of the availability of additional decay routes and an additional Dual Mass factor which arises due the different densities of Si and Ge.
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