Details

Autor(en) / Beteiligte

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

Titel

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

Ist Teil von

• Physical review. B, 2020-04, Vol.101 (16), p.1, Article 165102

Ort / Verlag

College Park: American Physical Society

Erscheinungsjahr

2020

Quelle

American Physical Society Journals

Beschreibungen/Notizen

• 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.