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This thesis comprises the study of two types of 2D materials, those stabilized by non-covalent and those by covalent interactions. They are synthesized and studied on well-defined metallic surfaces in ultra-high vacuum (UHV). The self-assembly of terephtha ...
Kohn-Sham density functional theory offers a powerful and robust formalism for investigating the electronic structure of many-body systems while providing a practical balance of accuracy and computational cost unmatched by other methods. Despite this succe ...
The first observation that PBBTPD, a low bandgap, ambipolar conjugated donor-acceptor (DA) polymer based on benzobisthiadiazole (BBT), possesses an open-shell singlet ground state as well as a thermally accessible triplet state is described. Similarly, int ...
Charge carrier and exciton trapping in organic semiconductors crucially determine the performance of organic (opto-)electronic devices such as organic field-effect transistors, light-emitting diodes, or solar cells. However, the microscopic origin of the r ...
The electroluminescence of organic films is the central aspect in organic light emitting diodes (OLEDs) and widely used in current display technology. However, its spatial variation on the molecular scale is essentially unexplored. Here, we address this is ...
We report on charge- and ion-transport ionic hosts made from an imidazolium-cation-modified aryl-1,2,4-triazole, phosphineoxide-carbazole, and phosphineoxide. The hosts are white solids that have short-wavelength absorption cut-off at
Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...
The overarching objective of this thesis is extending and adapting the set of computational tools available for describing molecular precursors of organic semiconductors. The research presented within develops adhering to three principle goals: (1) provide ...
Many practical applications among organic electronic devices have been demonstrated over the last decades. They are considered as promising alternatives to inorganic semiconductor technologies due to the potential of cost-effective fabrication, excellent p ...
The efficiency of charge carrier mobility in organic semiconductors is heavily dependent upon the long-range organization (i.e., morphology) and the local relative arrangement of the transporting molecules. Here, we exploit London dispersion forces as a de ...
