Related papers: Design principles for the energy level tuning in d…
The rate of energy transfer in donor-acceptor systems can be manipulated via the common interaction with the confined electromagnetic modes of a micro-cavity. We analyze the competition between the near-field short range dipole-dipole…
We present and study novel optimal control problems motivated by the search for photovoltaic materials with high power-conversion efficiency. The material must perform the first step: convert light (photons) into electronic excitations. We…
We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional…
We address polarization-induced renormalization of molecular levels in solid-state based single-molecule transistors and focus on an organic conjugate molecule where a surprisingly large reduction of the addition energy has been observed.…
In this paper, we consider the generation and utilization of helper data for physical unclonable functions (PUFs) that provide real-valued readout symbols. Compared to classical binary PUFs, more entropy can be extracted from each basic…
The cost of simulating quantum many-body systems - on classical or quantum hardware - scales with the number of variational parameters, so progress at fixed computational budget hinges on more parameter-efficient ans\"atze. Configuration…
Plasmonic nanostructures enable efficient light-to-energy conversion by concentrating optical energy into nanoscale volumes. A key mechanism in this process is chemical interface damping (CID), where surface plasmons are damped by adsorbed…
In recently developed non-fullerene acceptor (NFA) based organic solar cells (OSCs), both the donor and acceptor parts can be excited by absorbing light photons. Therefore, both electron transfer and hole transfer channels could occur at…
Metal-organic frameworks (MOFs) are promising materials for gas sensing but are often limited to single-use detection. We demonstrate a hybridization strategy synergistically deploying conductive MOFs (cMOFs) and conductive polymers (cPs)…
We present molecular dynamics simulations of shallow Al implantation in 4H-SiC to clarify how implantation temperature and dose control defect evolution and dopant activation during early annealing. Using the Gao-Weber potential together…
Phase change memory (PCM) relies on a reversible transition between amorphous and crystalline states of a material, and stands as a promising candidate for next-generation, energy-efficient data storage and neuromorphic hardware. Here, we…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
Receptors of bacterial chemotaxis form clusters at the cell poles, where clusters act as "antennas" to amplify small changes in ligand concentration. Interestingly, chemoreceptors cluster at multiple length scales. At the smallest scale,…
The next generation of long baseline neutrino oscillation experiments will aim at determining the unknown mixing angle $\theta_{13}$, the type of neutrino mass hierarchy and CP-violation. We discuss the separation of these properties by…
This paper presents a unified optimization framework for phase change material (PCM) based cooling systems. Thermal management is critical in applications such as photovoltaic (PV) modules, battery packs, and power electronics, where…
Tunable plasmonic resonances across the visible and near infrared spectra have provided novel ways to develop next-generation nanophotonic devices. In this study, by using optothermally controllable phase-changing material (PCM), we…
Our first-principles calculations demonstrate that ${\rm C}_{60-n}{\rm B}_{n}$ and ${\rm C}_{60-m}{\rm N}_{m}$ molecules can be engineered as the acceptors and donors, respectively, which are needed for molecular electronics, by properly…
A review of electronic properties of insulating-, boron- and phosphorus-doped diamond is given. The main goal is, to show data in a wider context, to reveal trends and limitations with respect to carrier mobilities, conductivities, p- and…
Organic/inorganic donor-acceptor interfaces are gaining growing attention in organic photovoltaic applications as each component of the interface offers unique attributes. Here we use hybrid-density functional theory to examine the…
Interface dipole determines the electronic energy alignment in donor/acceptor interfaces and plays an important role in organic photovoltaics. Here we present a study combining first principles density functional theory (DFT) with…