Related papers: Energy Level Alignment at Molecule-Metal Interface…
Hybridized molecule/metal interfaces are ubiquitous in molecular and organic devices. The energy level alignment (ELA) of frontier molecular levels relative to the metal Fermi level (EF) is critical to the conductance and functionality of…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
The rapid progress of electron spin resonance scanning tunneling microscopy experiments has enabled the manipulation of individual adsorbate spin states physisorbed on ultrathin oxide layers supported on metal substrates. Electron resonance…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
Understanding energy level alignment at organic interfaces is crucial for optimizing the performance of organic devices. Interface dipole and band bending significantly influence carrier recombination and generation mechanisms. A method of…
Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct…
We highlight a new metal-molecule charge transfer process by tuning the Fermi energy of plasmonic silver nanoparticles (AgNPs) in-situ. The strong adsorption of halide ions upshifts the Fermi level of AgNPs by up to ~0.3 eV in the order:…
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…
The alignment of the Fermi level of a metal electrode within the gap of the highest occupied and lowest unoccupied orbital of a molecule is a key quantity in molecular electronics. Depending on the type of molecule and the interface…
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…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
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…
The band alignment of semiconductor-metal interfaces plays a vital role in modern electronics, but remains difficult to predict theoretically and measure experimentally. For interfaces with strong band bending a main difficulty originates…
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…
We review the binding and energy level alignment of $\pi$-conjugated systems on metals, a field which during the last two decades has seen tremendous progress both in terms of experimental characterization as well as in the depth of…
The response of the Fermi energy to external perturbations governs key physical observables at metallic interfaces. Although this response admits a local formulation in terms of the Fukui function, its evaluation has traditionally been…
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…
When an electron or a hole is added into an orbital of an adsorbed molecule the substrate electrons will rearrange in order to screen the added charge. This results in a reduction of the electron addition/removal energies as compared to 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…
In this paper, we investigate how nonlocal correlations affect, selectively, the physics of correlated electrons over different energy scales, from the Fermi level to the band-edges. This goal is achieved by applying a diagrammatic…