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Troels Markussen: Phonon-limited mobilities from Landauer transport combined with molecular dynamics

posted 8 Aug 2014, 01:05 by Lisbeth Kirk Mynster
T. Markussen, QuantumWise A/S, Lersø Parkallé 107, DK-2100 Copenhagen, Denmark 

We present a conceptually simple method for calculating phonon-limited mobilities. By combining classical molecular dynamics simulations with (elastic) Landauer transmission calculations using a tight-binding model, we compute a temperature dependent scattering resistance from which we can extract the mobility. Despite the simplicity of the approach, we successfully reproduce experimental room temperature mobilities for different semiconductors and graphene spanning two orders of magnitude. Likewise we accurately reproduce an almost two orders of magnitude modulation of the silicon electron mobility, when increasing the temperature from 50 K to 300 K. The good agreement between our numerically easy method and experimental mobilities is promising for further studies of electron-phonon interactions in non-periodic device systems including 1D and 2D-confined structures, where experimental data are less available.

Troels Markussen is scientific specialist at QuantumWise A/S. He received his Ph.D. in 2009 from the Technical University of Denmark (DTU), Dept. of Micro and Nanotechnology. After that he was applied as postdoc at the Dept. of Physics, also at DTU. In 2011 he received an individual postdoc scholarship Founded by the Danish Council for Independent Research, FTP, through the Sapere-Aude Young Elite Researchers program. His research interest concerns atomic-scale simulations of electron- and phonon transport in nanowires and molecular junctions. Particular interest are thermoelectric energy conversion and quantum interference effects.