Electron-phonon scattering from Green’s function transport combined with molecular dynamics: Applications to mobility predictions

Troels Markussen, Mattias Lau Nøhr Palsgaard, Daniele Stradi, Tue Gunst, Mads Brandbyge, Kurt Stokbro

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Abstract

We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green’s function based transport calculations and molecular dynamics, we obtain a temperature dependent transmission from which we evaluate the mobility. We validate our approach by comparing to mobilities and conductivities obtained by the Boltzmann transport equation for different bulk and one-dimensional systems. For bulk silicon and gold we compare against experimental values. We discuss limitations and advantages of
each of the computational approaches.
Original languageEnglish
Article number245210
JournalPhysical Review B
Volume95
Number of pages8
ISSN2469-9950
DOIs
Publication statusPublished - 2017

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