Bulletin of the American Physical Society
APS March Meeting 2018
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session P29: Electrons, Phonons, Electron Phonon Scattering and Phononics II
2:30 PM–5:30 PM,
Wednesday, March 7, 2018
LACC Room: 406A
Sponsoring Units: DCOMP DMP
Chair: Vidvuds Ozolins, Yale Univ
Abstract: P29.00013 : Phonon-limited Hole Mobility in Naphthalene Crystal from ab initio Band Theory
5:18 PM–5:30 PM
We compute from first principles the electron-phonon scattering and the phonon-limited hole mobility of naphthalene crystal in the framework of ab initio band theory. Our calculations combine GW electronic bandstructures, ab initio electron-phonon scattering, and the Boltzmann transport equation. The calculated hole mobility is in very good agreement with experiment between 100−300 K, and we can predict its temperature dependence with high accuracy. We show that inter-molecular phonons control the mobility due to their large scattering phase space near the band edge, but contrary to common notions, intra-molecular phonons possess the strongest coupling to holes. Our work provides a quantitative framework for computing charge transport in organic crystals, and is a first step toward reconciling band-like transport with carrier hopping in organic semiconductors.
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