In recent time, light weight, flexibility, low-cost and tunability of organic semiconductors (OS) have drawn the attention of a broad scientific community and semiconductor industry, making them usable in many applications such as active-matrix organic light emmiting diodes (OLEDs) in smartphones, organic field-effect transistors (OFETs), solar-cells, memories, photoswitches and sensors. Therefore, tremendous effort has been made to improve OS functionality. The development has reched the point where the contact resistance with the metal electrode, especially in OFETs, is becoming the main parameter limitng the performance of OS-based devices. Recent research in the Host Group has revealed that molecular monolayers (MoMs) composed of aromatic carboxylic molecules can be deprotonated on a silver substrate in a controlled manner. This finding opens a way towards developing entirely new highly efficient Charge Injection Layers for organic semiconductors. In this project, state-of-the-art computational methods will be employed to characterize interfaces between Ag substrate and MoMs composed of aromatic carboxylic acid molecules. Furthermore, we will design tunable CILs based on the controlled deprotonation.

Keywords
computational modelling; density functional theory; electronic properties of interfaces; self-assembled materials; thin films; interface engineering; organic semiconductors