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Solar neutrinos can interact with the source isotope in neutrinoless double beta decay experiments through charged current and neutral current interactions. The charged-current product nucleus will then beta decay with a Q-value larger than…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
One strategy to improve the photovoltaic properties of non-fullerene acceptors (NFAs) is the rational fluorination or chlorination of those molecules. Although this modification improves important acceptor properties, little is known about…
It is thought that nature already exploits quantum mechanical properties to increase the efficiency of solar energy harvesting devices. So, the operation of these devices can be enhanced by clever design of a nanoscopic, quantum mechanical…
Non-planar solar-cell devices have been promoted as a means to enhance current collection in absorber materials with charge-transport limitations. This work presents an analytical framework for assessing the ultimate performance of…
A high theoretical efficiency of 47.2% was achieved by a novel combination of In0.51Ga0.49P, GaAs, In0.24Ga0.76As and In0.19Ga0.81Sb subcell layers in a simulated quadruple junction solar cell under 1 sun concentration. The electronic…
Singlet fission, in which the optical spin-singlet exciton dissociates into two low energy triplet excitons, has been proposed as a viable approach to enhance the quantum efficiency of organic solar cells. We show that even when singlet…
Interfacial ultrafast electron migration processes are simulated in finite cluster models of dye-sensitized solar cells within a single active electron approach. Initially, three different donor-acceptor $\pi$-conjugated dyes supported on…
Organic solar cells must separate strongly bound electron-hole pairs into free charges. This is achieved at interfaces between electron donor and acceptor organic semiconductors. The most popular electron acceptor is the fullerene…
Making solution-cast organic solar cells industrially available generally comes at the cost of significant performance losses compared to device prototypes manufactured under laboratory conditions. Adjusting solvent evaporation kinetics is…
To identify reliable molecular design principles for energy level tuning in donor/acceptor conjugated polymers (CPs), we studied the governing factors by means of ab initio calculations based on density-functional theory (DFT). We…
The high efficiency of charge generation within organic photovoltaic blends apparently contrasts with the strong "classical" attraction between newly formed electron-hole pairs. Several factors have been identified as possible facilitators…
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 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…
We study the significance and characteristics of interfacial dynamical charge transfer at metal-organic interfaces for the organic semiconductor model system 1,4,5,8-naphthalene-tetracarboxylic dianhydride (NTCDA) on Ag(111) quantitatively.…
The minimum driving force strategy is applied to promote the exciton dissociation in organic solar cells (OSCs) without significant loss of open-circuit voltage. However, this strategy tends to promote F\"orster resonance energy transfer…
We study the radiative decay, or fluorescence, of excitons in organic solar cells as a function of its geometrical parameters. Contrary to their non-radiative counterpart, fluorescence losses strongly depend on the environment. By properly…
We develop an effective potential approach for assessing the flow of charge within a two-dimensional donor-acceptor/metal network based on core-level shifts. To do so, we perform both density functional theory (DFT) calculations and x-ray…
Understanding the origin of inefficient photocurrent generation in organic solar cells with low energy offset remains key to realizing high performance donor-acceptor systems. Here, we probe the origin of field-dependent free charge…
Organic dopants are frequently used to surface-dope inorganic semiconductors. The resulted hybrid inorganic-organic materials have a crucial role in advanced functional materials and semiconductor devices. In this article, we study charge…