相关论文: Quantitative analysis of valence photoemission spe…
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT) based methods…
Knowledge of the molecular frontier levels' alignment in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate's highest occupied molecular orbital (HOMO) levels relative to the…
The three-dimensional electronic structure and Ce 4f electrons of the heavy fermion superconductor CePt2In7 is investigated. Angle-resolved photoemission spectroscopy using variable photon energy establishes the existence of quasi-two and…
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…
We show that a small number of intentionally introduced defects can be used as a spectroscopic tool to amplify quasiparticle interference in 2H-NbSe$_{2}$, that we measure by scanning tunneling spectroscopic imaging. We show from the…
We calculate from first principles the O1s core-level shifts for a variety of atomistic models of the interface between TiO2 and the dye N3 found in dye-sensitized solar cells. A systematic comparison between our calculations and published…
We present a comprehensive study of the photon energy dependence of the valence band photoemission yield in the prototype Mott-Hubbard oxide V2O3. The analysis of our experimental results, covering an extended photon energy range (20-6000…
The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macroscopic photoemission observables. Here, we present a…
Understanding photophysical properties of DNA is important: It can help us elucidate and probe the impact of charges and free radicals in the cellular environment. For example, a photoemission at a given nucleobase means that we both charge…
At interface of the classical and quantum physics Maxwell and Schr\"odinger equations describe how optical fields drive and control electronic phenomena at THz or PHz frequencies and on ultra-small scales to enable lightwave electronics.…
We develop a first-principles approach based on many-body perturbation theory to investigate the effects of the interaction between electrons and carrier plasmons on the electronic properties of highly-doped semiconductors and oxides.…
Quasiparticle excitation energies and optical properties of TiO$_{2}$ in the rutile and anatase structures are calculated using many-body perturbation theory methods. Calculations are performed for a frozen crystal lattice; electron-phonon…
The quasiparticle electronic structure and optical excitation of anatase TiO$_2$ is determined within the framework of many-body perturbation theory (MBPT) by combining the $G_0W_0$ method and the Bethe-Salpeter Equation (BSE). A modified…
We present the first observation of a prominent quasi-particle peak in the photoemission spectrum of the metallic phase of V_2O_3 and report new spectral calculations that combine the local density approximation with the dynamical…
The existence of coherent quasiparticles near the Fermi energy in the low temperature state of high-temperature superconductors has been well established by angle-resolved photoemission spectroscopy (ARPES). This technique directly probes…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
Photo-emission spectroscopy directly probes individual electronic states, ranging from single excitations to high-energy satellites, which simultaneously represent multiple quasiparticles (QPs) and encode information about electronic…
The quasiparticle (QP) energies, which are minus of the energies required by removing or produced by adding one electron from/to the system, corresponding to the photoemission or inverse photoemission (PE/IPE) spectra, are determined…
Charge separation properties, that is the ability of a chromophore, or a chromophore/semiconductor interface, to separate charges upon light absorption, are crucial characteristics for an efficient photovoltaic device. Starting from this…
A stochastic cumulant GW method is presented, allowing us to map the evolution of photoemission spectra, quasiparticle energies, lifetimes and emergence of collective excitations from molecules to bulk-like systems with up to thousands of…