Kavli Affiliate: Jeffrey B. Neaton
| First 5 Authors: Florian Brown-Altvater, Gabriel Antonius, Tonatiuh Rangel, Matteo Giantomassi, Claudia Draxl
| Summary:
Organic molecular crystals are expected to feature appreciable
electron-phonon interactions that influence their electronic properties at zero
and finite temperature. In this work, we report first-principles calculations
and an analysis of the electron-phonon self-energy in naphthalene crystals. We
compute the zero-point renormalization and temperature dependence of the
fundamental band gap, and the resulting scattering lifetimes of electronic
states near the valence- and conduction-band edges employing density functional
theory. Further, our calculated phonon renormalization of the $GW$-corrected
quasiparticle band structure predicts a fundamental band gap of 5 eV for
naphthalene at room temperature, in good agreement with experiments. From our
calculated phonon-induced electron lifetimes, we obtain the
temperature-dependent mobilities of electrons and holes in good agreement with
experimental measurements at room temperatures. Finally, we show that an
approximate energy self-consistent computational scheme for the electron-phonon
self-energy leads to the prediction of strong satellite bands in the electronic
band structure. We find that a single calculation of the self-energy can
reproduce the self-consistent results of the band gap renormalization and
electrical mobilities for naphthalene, provided that the on-the-mass-shell
approximation is used, i.e., if the self-energy is evaluated at the bare
eigenvalues.
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