Related papers: Benchmarking theoretical electronic structure meth…
A new material characterization technique is emerging for the transmission electron microscope (TEM). Using electron energy-loss spectroscopy, real space mappings of the underlying electronic transitions in the sample, so called orbital…
The electronic structure of epitaxial single-layer MoS$_2$ on Au(111) is investigated by angle-resolved photoemission spectroscopy. Pristine and potassium-doped layers are studied in order to gain access to the conduction band. The…
A prototypical organic photovoltaic material is a heterojunction composed of the blend of regioregular poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C$_{61}$-butyric acid methyl ester (PCBM). Microscopic understanding of the energy…
The recursion and path-integral methods are applied to analytically study the electronic structure of a neutral $C_{60}$ molecule. We employ a tight-binding Hamiltonian which considers both the $s$ and $p$ valence electrons of carbon. From…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
The electronic structure of the unconventional superconductor UTe$_2$ was studied by resonant photoelectron spectroscopy (RPES) and angle-resolved photoelectron spectroscopy (ARPES) with soft X-ray synchrotron radiation. The partial…
Optical Coherence Tomography (OCT) has become an indispensable tool for investigating mesoscopic features in soft matter and fluid mechanics. Its ability to provide high-resolution, non-invasive measurements in both spatial and temporal…
In thin film ferroelectric capacitor the chemical and electronic structure of the electrode/FE interface can play a crucial role in determining the kinetics of polarization switching. We investigate the electronic structure of a…
In this chapter a general mathematical model of Optical Coherence Tomography (OCT) is presented on the basis of the electromagnetic theory. OCT produces high resolution images of the inner structure of biological tissues. Images are…
Photoelectron spectroscopy is a powerful method that provides insight into the quantum mechanical properties of a wide range of systems. The ionized electron wavefunction carries information on the structure of the bound orbital, the ionic…
The photomolecular effect has been hypothesized to enhance evaporation of water at visible wavelengths. This study develops a measurement technique to investigate its presence and magnitude at the liquid-vapor interface of water. The…
Bone structure is generally hierarchically organized into organic (collagen, proteins,...), inorganic (hydroxyapatite (HAP)) components. However, many fundamental mechanisms of the biomineralization processes such as HAP formation, the…
The electronic structure of pyrite-type cobalt phosphosulfide (CoSP) has been studied using density-functional theory. The calculated band structure reveals the non-magnetic semiconducting character of the compound. The electronic structure…
Optical coherence tomography (OCT) and photoacoustic tomography (PAT) are emerging non-invasive biological and medical imaging techniques. It is a recent trend in experimental science to design experiments that perform PAT and OCT imaging…
We present a first-principles investigation of the electronic and optical properties of hybrid organic-inorganic interfaces consisting of MoS$_2$ monolayer and the $\pi$-conjugate molecules pyrene and pyridine. For both hybrid systems, the…
The quantum mechanical states of electrons in atoms and molecules are distinct orbitals, which are fundamental for our understanding of atoms, molecules and solids. Electronic orbitals determine a wide range of basic atomic properties,…
Charge injection from electrodes into doped organic films is a widespread technology used in the majority of state-of-the-art organic semiconductor devices. Although such interfaces are commonly considered to form Ohmic contacts via strong…
A newly synthesized layered material C2N was investigated based on many- body perturbation theory using GW plus Bethe-Salpeter equation approach. The electronic band gap was determined to be ranging from 3.75 to 1.89 eV from monolayer to…
We investigate the atomic and electronic structures of cyclooctatetraene (COT) molecules on graphene and analyze their dependence on external gate voltage using first-principles calculations. The external gate voltage is simulated by adding…