Related papers: Dichotomy between Level Broadening and Level Coupl…
We analyze the formation and evolution statistics of single molecule junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl phosphine link groups by measuring conductance as a function of junction elongation. For each…
Polyoxometalates (POMs) are redox-active molecular oxides, which attract growing interest for their integration into nano-devices, such as high-density data storage non-volatile memories. In this work, we investigated the electrostatic…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
The electronic structure of molecules on metal surfaces is largely determined by hybridization and screening by the substrate electrons. As a result, the energy levels are significantly broadened and molecular properties, such as vibrations…
Surface alloying is shown to produce electronic states with a very large spin-splitting. We discuss the long range ordered bismuth/silver(111) surface alloy where an energy bands separation of up to one eV is achieved. Such strong…
A deep learning model is employed to address the challenging problem of V2O5 nanoparticle segmentation and the correlation between the chemical composition and the geometrical features of lithiated V2O5 nanoparticles as an exemplar of a…
We theoretically study electronic states in graded-gap junctions of IV-VI compounds with band inversion. Using a two-band model within the ${\bf k}\cdot{\bf p}$ approximation and assuming that the gap and the gap centre present linear…
The electronic and structural properties of excitons and trions in monolayer transition metal dichalcogenides are investigated using both a multiband and a single-band model. In the multiband model we construct the excitonic Hamiltonian in…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
We present ab-initio transport calculations for molecular junctions that include graphene as a protecting layer between a single molecule and gold electrodes. This vertical setup has recently gained significant interest in experiment for…
We report $\textit{ab-initio}$ density functional theory calculation and Raman scattering results to explore the electronic structure of Ba$_5$CuIr$_3$O$_{12}$ single crystals. This insulating iridate, consisting of face-sharing IrO$_6$…
Semiempirical molecular orbital (SEMO) models based on the neglect of diatomic differential overlap (NDDO) approximation efficiently solve the self-consistent field equations by rather drastic approximations. The computational efficiency…
We studied the interlayer coupling and decoupling of bilayer graphene (BLG) by using spatially resolved electron energy loss spectroscopy (EELS) with a monochromated electron source. We correlated the twist-angle-dependent energy band…
The thickness-dependent band structure of MoS2 implies that discontinuities in energy bands exist at the interface of monolayer (1L) and multilayer (ML) thin films. The characteristics of such heterojunctions are analyzed here using current…
The electronic band structure of V$_2$O$_5$ is calculated using an all-electron quasiparticle self-consistent (QS) $GW$ method, including electron-hole ladder diagrams in the screening of $W$. The optical dielectric function calculated with…
When an ionic liquid adsorbs onto a porous electrode, its ionic arrangement is deeply modified due to a screening of the Coulombic interactions by the metallic surface and by the confinement imposed upon it by the electrode's morphology. In…
Achieving high performance in transition-metal-dichalcogenide-based optoelectronic devices is challenging -- the realization of an efficient electrical contacting scheme should not be obtained at the expense of their optical quality. Here…
Open-access microcavities are emerging as a new approach to confine and engineer light at mode volumes down to the $\lambda^3$ regime. They offer direct access to a highly confined electromagnetic field while maintaining tunability of the…
We study integrable models for electrons in metals when the single particle spectrum is discrete. The electron-electron interactions are BCS-like pairing, Coulomb repulsion, and spin exchange coupling. These couplings are, in general,…
A conceptually appealing and computationally economical course-grained molecular-orbital (MO) theory for extended quasi-linear molecular heterostructures is presented. The formalism, which is based on a straightforward adaptation, by…