Related papers: Quasiparticle level alignment for photocatalytic i…
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…
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…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
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…
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…
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…
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…
We present a fully ab initio approach based on many-body perturbation theory in the GW approximation, to compute the quasiparticle levels of large interface systems without significant covalent interactions between the different components…
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…
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…
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 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…
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 modular nature and unique electronic properties of two-dimensional (2D) covalent organic frameworks (COFs) make them an attractive option for applications in catalysis, optoelectronics, and spintronics. The fabrications of such devices…
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specific material classes like bulk semiconductors or gas-phase…
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
Complete theoretical understanding of the most complex superconductors requires a detailed knowledge of the symmetry of the superconducting energy-gap $\Delta_\mathbf{k}^\alpha$, for all momenta $\mathbf{k}$ on the Fermi surface of every…
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…
Room temperature ionic liquids play an important role in many technological applications and a detailed understanding of their frontier molecular orbitals is required to optimize interfacial barriers, reactivity and stability with respect…