Molecular exchange processes in organic heterostructures are often detrimental to the performance of nano-optoelectronic devices. Bilayers of vacuum sublimed organic semiconductors on inorganic substrates can serve as reductionist model for organic–organic interfaces and the coupling strength of the template layer on the substrate is a decisive factor for possible molecular exchange. We use density-functional theory modelling and x-ray photoelectron spectroscopy to show that the coupling of the pentacene oxo-derivatives 6,13-pentacenequinone (P2O) and 5,7,12,14-pentacenetetrone (P4O) with Au(111) is weak. Consequently, as shown by ultraviolet photoelectron spectroscopy, subsequently deposited copper-phthalocyanine (CuPc) diffuses through the template layers to the Au(111) substrate.

有机异质结构中的分子交换过程通常不利于纳米光电器件的性能。无机基板上的真空升华有机半导体双层可以作为有机-有机界面的还原模型，基板上模板层的耦合强度是可能的分子交换的决定性因素。我们使用密度泛函理论建模和 X 射线光电子能谱来表明并五苯氧代衍生物 6,13-​​并五苯醌 (P2O) 和 5,7,12,14-并五苯酮 (P4O) 与 Au(111) 的耦合弱。因此，如紫外光电子能谱所示，随后沉积的铜酞菁 (CuPc) 通过模板层扩散到 Au(111) 基板。