晶体有机半导体中的电子-声子耦合：非极化载流子的微观证据
Electron-phonon coupling in crystalline organic semiconductors: Microscopic evidence for nonpolaronic charge carriers
摘要：
我们考虑晶体有机半导体中的电子（空穴）-声子耦合，并以萘为例进行了研究。采用第一性原理方法，我们计算的自洽Kohn-Sham势对应于不同的声子模式的变化，并继续获得载流子-声子耦合矩阵元（顶点函数）。然后，我们微扰评估的准粒子光谱残留的电子在底部的最低未占（LUMO）和空穴在顶部的最高占据（HOMO）带，分别获得$Z_e\approx 0.74$和$Z_h\approx 0.78$。随着被广泛接受的概念，在聚并苯的载流子-声子耦合强度随分子尺寸的增加而降低，我们的研究结果提供了一个强有力的微观证据，为以前在这些系统中的带状载流子的非极化性质。
英文摘要：
We consider electron(hole)-phonon coupling in crystalline organic semiconductors, using naphthalene for our case study. Employing a first-principles approach, we compute the changes in the self-consistent 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, respectively obtaining $Z_e\approx 0.74$ and $Z_h\approx 0.78$. Along with the widely accepted notion that the carrier-phonon coupling strengths in polyacenes decrease with increasing molecular size, our results provide a strong microscopic evidence for the previously conjectured nonpolaronic nature of band-like carriers in these systems.
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