Related papers: Electronic Trap States in Methanofullerenes
Closely packed quasi-hexagonal and quasi-tetragonal crystalline phase of C$_{60}$ molecules (named qHPC$_{60}$) was recently synthesized. Here, we used DFT simulations to investigate the electronic, optical, and mechanical properties of…
We present a first-principles investigation of the excited-state properties of electron acceptors in organic photovoltaics including C$_{60}$, C$_{70}$, [6,6]-phenyl-C$_{61}$-butyric-acid-methyl-ester ([C$_{60}$]PCBM), and…
The same optical and electronic properties that make perovskite thin films ideal absorber materials in photovoltaic applications are also beneficial in photon upconversion devices. In this contribution, we investigate the rubrene-triplet…
Using a combined theoretical and experimental approach, we investigate the non-adiabatic dynamics of the prototypical ethylene (C2H4) molecule upon {\pi} \to {\pi}* excitation. In this first part of a two part series, we focus on the…
The quasi-hexagonal phase of the two-dimensional fullerene network (qHPC$_{60}$), recently synthesized, has emerged as a stable carbon-based material with distinct structural and electronic features. In this work, we employed density…
Heavy polar molecules can be used to measure the electric dipole moment of the electron, which is a sensitive probe of physics beyond the Standard Model. The value is determined by measuring the precession of the molecule's spin in a plane…
The use of ultrafast pump-probe conductivity (PPC) for studies of photoelectron dynamics in nonpolar molecular liquids has been based upon the perturbation of geminate recombination dynamics of trapped electrons by their laser…
The decoupling of epitaxial factors influencing on the dynamic instabilities of AlGaN/GaN metal-insulator semiconductor high electron mobility transistors is investigated. Three different sets of samples have been analyzed by means of…
We report on a healing of defects at room temperature in the organic semiconductor pentacene. This peculiar effect is a direct consequence of the weak intermolecular interaction which is characteristic of organic semiconductors. Pentacene…
A general problem arising in computer simulations is the number of material and device parameters, which have to be determined by dedicated experiments and simulation-based parameter extraction. In this study we analyze measurements of the…
We present a detailed analysis of two chip-based superconducting trap architectures capable of levitating micrometer-sized superconducting particles in the Meissner state. These architectures are suitable for performing novel quantum…
This article presents a new experiment aiming at BEC of metastable helium atoms. It describes the design of a high flux discharge source of atoms and a robust laser system using a DBR diode coupled with a high power Yb doped fiber amplifier…
The trap-induced hysteresis on the performance of a graphene field-effect transistor is experimentally diminished here by applying consecutive gate-to-source voltage pulses of opposing polarity. This measurement scheme is a practical and…
The influence of an external electric field on the photoluminescence intensity of singlet excitons and charge transfer complexes is investigated for a poly[2-methoxy-5-(3',7'-dimethyloctyloxy)-1,4-phenylenevinylene] (MDMO-PPV) diode and a…
We investigate the mechanical properties of $\pi$-conjugated polymeric materials composed of regioregular poly(3-hexylthiophene) (P3HT) and fullerene C$_{60}$ using coarse-grained molecular dynamics simulations. Specifically, we perform…
The optical excitations in C$_{60}$ and higher fullerenes, including isomers of C$_{76}$, C$_{78}$, and C$_{84}$, are theoretically investigated. We use a tight binding model with long-range Coulomb interactions, treated by the Hartree-Fock…
We studied theoretically the optical properties of C$_{60}$ fullerene microcrystals as a function of hydrostatic pressure with first-principles many-body theories. Calculations of the electronic properties were done in the GW approximation.…
Pursuing our efforts to define highly-accurate estimates of the relative energies of excited states in organic molecules, we investigate, with coupled-cluster methods including iterative triples (CC3 and CCSDT), the vertical excitation…
Tunneling and optical transmission studies have been performed on superconducting samples of Rb3C60. At temperatures much below the superconducting transition temperature Tc the energy gap is 2 Delta=5.2 +- 0.2meV, corresponding to 2…
We report results on ab initio calculations of excited states of the fullerene molecule by using configuration interaction (CI) approach with singly excited determinants (SCI). We have used both the experimental geometry and the one…