相关论文: Level alignment of a prototypical photocatalytic s…
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. We perform $G_0W_0$ calculations to determine the…
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…
Knowledge of the frontier levels' alignment prior to photo-irradiation is necessary to achieve a complete quantitative description of H$_2$O photocatalysis on TiO$_2$(110). Although H$_2$O on rutile TiO$_2$(110) has been thoroughly studied…
We perform state-of-the-art calculations for a prototypical dye sensitized solar cell: catechol on rutile TiO$_2$(110). Catechol is often used as an anchoring group for larger more complex organic and inorganic dyes on TiO$_2$ and forms a…
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interface. The electronic properties of a model system built of…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
Using photoemission spectroscopy, we determine the relationship between electronic energy level alignment at a metal-molecule interface and single-molecule junction transport data. We measure the position of the highest occupied molecular…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…
Investigating quasiparticle excitations of molecules on surfaces through photoemission spectroscopy forms a major part of nanotechnology research. Resolving spectral features at these interfaces requires a comprehensive theory of electron…
Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this…
In the search for new renewable energy to replace fossil fuels, Hydrogen is one of the most promising candidates for clean energy production. But cheap Hydrogen separation and storage is still a big challenge. Photoelectrochemical devices…
Hydrogen is one of the most promising candidates for clean energy production. Photoelectrochemical devices look promising for the decomposition of the water molecule into 2H$_2$ + O$_2$. Oxynitrides, like the solid solution…
Heterostructures composed of transition metal dichalcogenides (TMDCs) and organic molecules have been extensively explored for optoelectronic devices. To maximize their application potential, it is essential to investigate the electronic…
Nanostructured TiO2 thin films were prepared by pulsed laser deposition (PLD) on indium doped tin oxide (ITO) substrates. Results from X-ray photoelectron spectroscopy (XPS) show that Ti 2p core level peaks shift toward the lower binding…
The electronic and nuclear dynamics in methanol, following 156~nm photoexcitation, are investigated by combining a detailed analysis of time-resolved photoelectron spectroscopy experiments with electronic structure calculations. The…
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…
The formation of green energy carriers such as hydrogen (H2) and methane (CH4) via photocatalytic processes provides a clean method for addressing environmental and energy issues. To achieve highly efficient photocatalysts for H2 and CH4…
The thesis focuses on study of optical and photovoltaic properties of iso-type and aniso-type heterostructures based on photosensitive layers of organic semiconductors. The primary attention has been paid on determination of optimal…