Depto. de Física Teórica de la Materia Condensada and Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid, 28049-Madrid, Spain.
Phys Chem Chem Phys. 2014 Mar 7;16(9):4268-74. doi: 10.1039/c3cp55004d.
Understanding the mechanism of energy level alignment at organic-organic interfaces is a crucial line of research to optimize applications in organic electronics. We address this problem for the C60-pentacene interface by performing local-orbital Density Functional Theory (DFT) calculations, including the effect of the charging energies on the energy gap of both organic materials. The results are analyzed within the induced density of interface states (IDIS) model. We find that the induced interface potential is in the range of 0.06-0.10 eV, in good agreement with the experimental evidence, and that such potential is mainly induced by the small, but non-negligible, charge transfer between the two compounds and the multipolar contribution associated with pentacene. We also suggest that an appropriate external intercompound potential could create an insulator-metal transition at the interface.
理解有机-有机界面能级排列的机制是优化有机电子学应用的关键研究方向。我们通过执行局域轨道密度泛函理论（DFT）计算来解决这个问题，包括对两种有机材料的能隙充电能效应的影响。结果在诱导界面态密度（IDIS）模型内进行分析。我们发现，诱导的界面势在 0.06-0.10eV 范围内，与实验证据很好地吻合，并且这种势主要是由两种化合物之间的小但不可忽略的电荷转移和与并五苯相关的多极贡献引起的。我们还提出，适当的外部化合物间势可以在界面处产生绝缘-金属转变。
