相关论文: Design and synthesis of aromatic molecules for pro…
Vibrational levels of the electronic ground states in dye molecules have not been previously explored at high resolution in solid matrices. We present new spectroscopic measurements on single polycyclic aromatic molecules of…
We perform laser spectroscopy at liquid helium temperatures (T=2 K) to investigate single dibenzoterrylene (DBT) molecules doped in anthracene crystals of nanoscopic height fabricated by electrohydrodynamic dripping. Using high-resolution…
Single fluorescent molecules embedded in the bulk of host crystals have proven to be excellent probes of the dynamics in their nano environment, thanks to their narrow (about 0.1 {\mu}eV) optical linewidth of the 0-0 zero-phonon line (0-0…
Coupled-cluster calculations of static electronic dipole polarizabilities for 145 organic molecules are performed to create a reference data set. The molecules are composed from carbon, hydrogen, nitrogen, oxygen, fluorine, sulfur,…
This study aims to evaluate the optoelectronic properties of metal free porphyrin-based D-$\pi$-A dyes via in-silico performance investigation notifying energy informatics and decision support. To develop novel organic dyes, three…
Single molecules that exhibit narrow optical transitions at cryogenic temperatures can be used as local electric-field sensors. We derive the single charge sensitivity of aromatic organic dye molecules, based on first principles. Through…
We study the influence of a scanning nano-electrode on fluorescence excitation spectra of single terrylene molecules embedded in thin p-terphenyl films at cryogenic temperatures. We show that applied voltages less than 10 V can result in…
Debye temperature decrease, residual resistivity increase and electron-phonon coupling constant increase as crystallite size decreases have been found from electrical resistivity in temperature range 5 K to 300 K of well-characterized Ag…
Excitation localization involving dynamic nanoscale distortions is a central aspect of photocatalysis, quantum materials and molecular optoelectronics. Experimental characterization of such distortions requires techniques sensitive to the…
We offer a quantum chemical analysis of mono-halogenated borane molecules using DFT and TD-DFT theories, applying the PBE0/def2-SVPD and B3LYP/6-311+G(d) methods as implemented in ORCA, and explore how solvent effects influence electronic…
Single molecules in solids have been considered as an attractive class of solid-state single quantum systems because they can be chemically synthesized at low cost to have stable narrow transitions at desired wavelengths. Here we report and…
DFT(B3LYP, B3PW91) level calculations in conjunction with three different of basis sets have been used to investigate the variations in the bond lengths, dipole moment and rotational constants, IR frequencies, IR intensities and rotational…
A reliable photon source is required for many aspects of quantum technology. Organic molecules are attractive for this application because they can have high quantum yield and can be photostable, even at room temperature. To generate a…
We demonstrate the simultaneous generation of second, third, and fourth harmonic from a single dielectric Bismuth Ferrite nanoparticle excited by a telecom fiber laser at 1560 nm. We first characterize the signals associated with different…
The temperature dependent stepwise deprotonation of 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin is investigated using photoelectron spectroscopy. An abundance of pyrrolic relative to iminic nitrogen and a decrease in the ratio of the amount…
Ferroelectric materials with up-conversion luminescence (UCL) properties have potential opto-electric applications for display and sensing etc. Here, we demonstrate strong green UCL and enhanced electrical properties in Er3+-doped…
We carry out X-ray absorption spectroscopy experiment at oxygen K-edge in croconic acid (C5H2O5) crystal as a prototype of ferroelectric organic molecular solid, whose electric polarization is generated by proton transfer. The experimental…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
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…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…