Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

Florian Brown-Altvater, Gabriel Antonius, Tonatiuh Rangel, Matteo Giantomassi, Claudia Draxl, Xavier Gonze, Steven G. Louie, Jeffrey B. Neaton

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

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.

Original languageEnglish
Article number165102
JournalPhysical Review B
Volume101
Issue number16
DOIs
Publication statusPublished - 2 Apr 2020

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