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We consider electron-phonon coupling in crystalline organic semiconductors, using naphthalene for our case study. Employing a first-principles approach, we compute the changes in the selfconsistent Kohn-Sham potential corresponding to different phonon modes and go on to obtain the carrier-phonon coupling matrix elements (vertex functions). We then evaluate perturbatively the quasiparticle spectral residues for electrons at the bottom of the lowest unoccupied (LUMO), and holes at the top of the highest occupied (HOMO), band, obtaining Z(e) ≈ 0.74 and Z(h) ≈ 0.78, respectively. Along with the widely accepted notion that the carrier-phonon coupling strengths in polyacenes decrease with increasing molecular size, our results provide strong microscopic evidence for the previously conjectured nonpolaronic nature of bandlike carriers in these systems.
Vukmirović et al. (Wed,) studied this question.