Related papers: Design principles for the energy level tuning in d…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
A simplified tight-binding description of the electronic structure is often necessary for complex studies of surfaces of transition metal compounds. This requires a self-consistent parametrization of the charge redistribution, which is not…
The nonlinear response of electrons (holes) in doped graphene on ac pumping is considered theoretically for the frequency region above the energy relaxation rate but below the momentum and carrier-carrier scattering rates.…
Quantum mechanical calculations are performed on 116 conformers of the protein ubiquitin (Lange et al., Science 2008, 320, 1471-1475). The results indicate that the heat of formation (HOF), dipole moment, energy of the frontier orbitals…
Convergence constrained power allocation (CCPA) in single carrier multiuser (MU) single-input multiple-output (SIMO) systems with turbo equalization is considered in this paper. In order to exploit full benefit of the iterative receiver,…
Charge-transfer (CT) exciton effects are investigated for the optical absorption spectra of crosslinked C60 systems by using the intermediate exciton theory. We consider the C60-dimers, and the two (and three) molecule systems of the…
Poly(Methyl Methacrylate) (PMMA) and CaCu3Ti4O12 (CCTO) composites were fabricated via melt mixing followed by hot pressing technique. These were characterized using X-ray diffraction (XRD), thermo gravimetric (TGA), Thermo Mechanical…
We explore various design principles for efficient excitation energy transport in complex quantum systems. We investigate energy transfer efficiency in randomly disordered geometries consisting of up to 20 chromophores to explore spatial…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
Recent data from neutrino experiments gives intriguing hints about the mass ordering, the CP violating phase and non-maximal atmospheric mixing. There seems to be a (one sigma) preference for a normal ordered (NO) neutrino mass pattern,…
We have studied the temperature dependence of the photoemission spectra of Pr$_{1-x}$Ca$_x$MnO$_3$ (PCMO) with $x=0.25$, 0.3 and 0.5. For $x=0.3$ and 0.5, we observed a gap in the low-temperature CE-type charge-ordered (CO) phase and a…
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…
Photocatalytic and photovoltaic activity depends on the optimal alignment of electronic levels at the molecule/semiconductor interface. Establishing level alignment experimentally is complicated by the uncertain chemical identity of the…
Understanding energy level alignment at organic interfaces is crucial for optimizing the performance of organic devices. Interface dipole and band bending significantly influence carrier recombination and generation mechanisms. A method of…
We present a consistent theory of energy balance and conversion in a single-molecule junction with strong interactions between electrons on the molecular linker (dot) and phonons in the nuclear environment where the Marcus-type electron…
The apex region of a capped (5,5) carbon nanotube (CNT) has been modelled with the DFT package ONETEP, using boundary conditions provided by a classical calculation with a conducting surface in place of the CNT. Results from the DFT…
Phase-change material (PCM)-based non-volatile multilevel phase shifters are key components in photonic integrated circuits. Electrically, multiple phase levels can be encoded by controlling the heater power and employing different…
An 18-level argon collisional radiative model (CRM) suitable for low pressure was established. The model can be solved by combining the optical emission spectroscopy (OES) with Langmuir probe calibration. In the capacitively coupled plasmas…
This paper obtains shape related parameters and functions of a Power Module ferrite core which can be required in a design-oriented inductor model, which is a fundamental tool to design any electronic power converter and its control policy.…
In this paper we present a method to robustify energy-shaping controllers for port-Hamiltonian (pH) systems by adding an integral action that rejects unknown additive disturbances. The proposed controller preserves the pH structure and, by…