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Donor-acceptor (D-A) structured molecules are essential components in organic electronics. The respective molecular structure of these molecules and their synthesis are primarily determined by the intended area of application. Typically,…
Light activated local stimulation and sensing of biological cells offers enormous potential for minimally invasive bioelectronic interfaces. Organic semiconductors are a promising material class to achieve this kind of transduction due to…
Organic solar cells (OSCs) are uniquely suited for semitransparent applications due to their adjustable absorption spectrum. However, most high-performance semitransparent cells reported to date are based on materials that have shown high…
Organic solar cells are a promising avenue for renewable energy, and our study introduces a comprehensive model to investigate exciton dissociation processes at the donor-acceptor interface. Examining quantum efficiency and emitted phonons…
The perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA) and 1,4,5,8-naphthalene-tetracaboxylic-dianhydride (NTCDA) are planar pi-stacking organic molecules that have been shown to be excellent model compounds for studying the growth and…
In this article, we continue our mathematical study of organic solar cells (OSCs) and propose a two-scale (micro- and macro-scale) model of heterojunction OSCs with interface geometries characterized by an arbitrarily complex morphology.…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
Dye-sensitized solar cells (DSC), built upon organic/inorganic hybrid materials, are promising third generation solar cells, which attract wide attentions due to their low-cost, flexibility and environment-friendly properties. We review…
Molecular materials enable a vast variety of functionalities for novel electronic and spintronic devices. The unique possibility to alter or substitute organic molecules or metallic substrates offers the opportunity to modify and optimize…
Molecular adsorption at organic/metal interfaces depends on a range of mechanisms: covalent bonds, charge transfer, Pauli repulsion and van der Waals (vdW) interactions shape the potential energy surface (PES), making it key to…
The theoretical modelling of metal-organic interfaces represents a formidable challenge, especially in consideration of the delicate balance of various interaction mechanisms and the large size of involved molecular species. In the present…
Hybrid organic/inorganic interfaces have been widely reported to host emergent properties that go beyond those of their single constituents. Coupling molecules to the recently discovered topological insulators, which possess a linearly…
The great majority of electronic and optoelectronic devices depends on interfaces between n-type and p-type semiconductors. Finding such matching donor-acceptor systems in molecular crystals remains a challenging endeavor. Structurally…
Ternary organic solar cells (TOSC) are currently under intensive investigation, recently reaching a record efficiency of 17.1%. The origin of the device open-circuit voltage (VOC), already a multifaceted issue in binary OSC, is even more…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Characterizing long-range electric fields and built-in potentials in functional materials at nano- to micrometer scales is of supreme importance for optimizing devices. E.g., the functionality of semiconductor heterostructures or battery…
A key task in the emerging field of bioelectronics is the transduction between ionic/protonic and electronic signals at high fidelity. This is a considerable challenge since the two carrier types exhibit intrinsically different physics and…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
The PTCDA (3,4,9,10-Perylene-tetracarboxylic dianhydride) and the NTCDA (1,4,5,8-Naphtalenetetracarboxylic dianhydride) are aromatic, stable, planar and highly symmetric with unusual electrical properties. The PTCDA is a semiconductor…