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Organic semiconductors possess an intrinsic energetic disorder characteristic, which holds an exceptionally important role for understanding organic photovoltaic (OPV) operation and future optimization. We performed illumination intensity…
We present a comparative study of metal-organic interface properties obtained from dispersion corrected density functional theory calculations based on two different approaches: the periodic slab supercell technique and cluster models with…
ITIC is the milestone of non-fullerene small molecule acceptors used in organic solar cells. We have studied the electronic states and molecular orientation of ITIC film using photoelectron spectroscopy and X-ray absorption spectroscopy.…
The broad use of organic semiconductors for optoelectronic applications relies on quantitative understanding and control of their spectroscopic properties. Of paramount importance are the transport gap - the difference between ionization…
There is a substantial interest in the heterostructures of semiconducting transition metal dichalcogenides (TMDCs) amongst each other or with arbitrary materials, through which the control of the chemical, structural, electronic,…
Tunneling of electrons through rotor-stator anthracene aldehyde molecular interfaces is studied with a combined ab initio and model approach. Molecular electronic structure calculated from first principles is utilized to model different…
The thesis focuses on study of optical and photovoltaic properties of iso-type and aniso-type heterostructures based on photosensitive layers of organic semiconductors. The primary attention has been paid on determination of optimal…
Machine learning in atomistic materials science has grown to become a powerful tool, with most approaches focusing on atomic arrangements, typically decomposed into local atomic environments. This approach, while well-suited for…
The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…
The computational design of heteroatom-doped organic dyes for dye-sensitized solar cells (DSSCs) remains challenging, as predictive methods must accurately describe long-range charge-transfer (CT) excitations while remaining computationally…
We investigated transport properties of organic heterointerfaces formed by single-crystals of two organic donor-acceptor molecules, tetramethyltetraselenafulvalene (TMTSF) and 7,7,8,8-tetracyanoquinodimethane (TCNQ). Whereas the individual…
Efficiencies of organic solar cells have practically doubled since the development of non-fullerene acceptors (NFAs). However, generic chemical design rules for donor-NFA combinations are still needed. Such rules are proposed by analyzing…
The performance of an organic-semiconductor device is critically determined by the geometric alignment, orientation, and ordering of the organic molecules. While an organic multilayer eventually adopts the crystal structure of the organic…
We investigate the viability of highly efficient organic solar cells (OSCs) based on non-fullerene acceptors (NFA) by taking into consideration efficiency loss channels and stability issues caused by triplet excitons (TE) formation. OSCs…
The discovery of synthetically accessible organic semiconductors with exceptional performance remains a critical bottleneck in materials science. While these materials offer compelling advantages - structural modularity, mechanical…
Earlier reports demonstrated that ternary organic solar cells (OSC) made of donor polymers (D) blended with different mixtures of fullerene acceptors (A:A) performed very similarly. This finding is surprising, as the corresponding fullerene…
Heterostructures of topological insulator Bi$_2$Se$_3$ on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and…
Non-fullerene acceptor (NFA)-based ternary bulk heterojunction solar cells (TSC) are the most efficient organic solar cells (OSCs) today due to their broader absorption and quantum efficiencies (QE) often surpassing those of corresponding…
The energetic landscape at the interface between electron donating and accepting molecular materials favors efficient conversion of intermolecular charge-transfer states (CTS) into free charge carriers in high-performance organic solar…
The electronic polarization energies, P = (P+) + (P-), of a PTCDA (perylenetetracarboxylic acid dianhydride) cation and anion in a crystalline thin film on a metallic substrate are computed and compared with measurements of the PTCDA…