Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene
(2020) Physical Review B — Vol. 101, n° 16, p. 165102 (2020)
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Brown-Altvater, Florian 
- Abstract
- 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 temperature. 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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Brown-Altvater, F., Antonius, G., Rangel, T., Giantomassi, M., Draxl, C., Gonze, X., Louie, S. G., & Neaton, J. B. (2020). Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene. Physical Review B, 101(16), 165102. https://doi.org/10.1103/physrevb.101.165102 (Original work published 2020)