Extended defects such as grain boundaries (GBs) promote serious damage for carrier transport in organic molecular solids. In this work, we studied electronic structures of specific examples of stacking-fault (SF) and GB defects in pentacene films by the first-principles calculation. We found that the SF decreases the carrier transfer for hole carriers, while it works as a scattering potential for electron carriers. In the case of the present GB, we showed that the band offset appears at the GB, reflecting the difference in molecular density and configuration across the GB. Moreover, we showed that the present GB works as a sink of impurity atoms and traps carriers.

诸如晶界（GBs）之类的延伸缺陷会严重破坏有机分子固体中载流子的运输。在这项工作中，我们通过第一性原理计算研究了并五苯薄膜中堆叠缺陷（SF）和GB缺陷的具体示例的电子结构。我们发现，SF降低了空穴载流子的载流子传输，而它却充当了电子载流子的散射势。在目前的GB的情况下，我们表明带偏移出现在GB上，反映了整个GB的分子密度和构型的差异。此外，我们证明了目前的GB可作为杂质原子的吸收体并捕获载流子。