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Understanding the interface between metals and two-dimensional materials is critical for their application in electronics and for the development of metal-mediated exfoliation of large area monolayers. Studying the intricate interactions at…
The electronic spectrum of sheets of graphite (plane honeycomb lattice) folded into regular polihedra is studied. A continuum limit valid for sufficiently large molecules and based on a tight binding approximation is derived. It is found…
Using high-resolution photoemission spectroscopy we demonstrate that the electronic structure of several organic monolayer systems, in particular 1,4,5,8-naphthalene tetracarboxylic dianhydride and Copper-phtalocyanine on Ag(111), is…
Two-dimensional systems with flat bands support correlated phases such as superconductivity and charge fractionalization. While twisted moire systems like twisted bilayer graphene have revealed such states, they remain complex to control.…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
Moire engineering in two-dimensional transition metal dichalcogenides enables access to correlated quantum phenomena. Realizing such effects demands simultaneous control over twist angle and material composition to modulate phonons,…
Molecular optomechanics stems from the description of Raman scattering in the presence of an optical resonator using a cavity optomechanics formalism. We extend the molecular optomechanics formalism to the case of hybrid…
Beyond-diffraction-limit optical absorption spectroscopy provides profound information on the graded band structures of composition-spread and stacked two-dimensional materials, in which direct/indirect bandgap, interlayer coupling,…
Whether at phenomenological or microscopic levels, most theoretical approaches to charge transport through molecular junctions postulate or attempt to justify microscopically the existence of a dominant molecular orbital (MO). Within such…
Emitting dipole orientation (EDO) is an important issue of emitting materials in organic light-emitting diodes (OLEDs) for an increase of outcoupling efficiency of light. The origin of preferred orientation of emitting dipole of spherically…
In a joint theoretical and experimental work the optical properties of azobenzene-functionalized self-assembled monolayers (SAMs) are studied at different molecular packing densities. Our results, based on density-functional and many-body…
Moir\'e patterns are common in Van der Waals heterostructures and can be used to apply periodic potentials to elementary excitations. We show that the optical absorption spectrum of transition metal dichalcogenide bilayers is profoundly…
The adsorption of highly \textit{oppositely} charged flexible polyelectrolytes onto a charged spherical surface is investigated by means of Monte Carlo simulations in a fashion which resembles the layer-by-layer deposition technique…
Correlated electrons in transition metal oxides (TMOs) exhibit a variety of emergent phases. When TMOs are confined to a single-atomic-layer thickness, experiments so far have shown that they usually lose diverse properties and become…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
In transition metal dichalcogenides layers of atomic scale thickness, the electron-hole Coulomb interaction potential is strongly influenced by the sharp discontinuity of the dielectric function across the layer plane. This feature results…
We develop a microscopic calculation scheme for the excitation spectrum of a single-electron atom localized near a dielectric nanostructure. The atom originally has an arbitrary degenerate structure of its Zeeman sublevels on its closed…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
Correlated oxide heterostructures pose a challenging problem in condensed matter research due to their structural complexity interweaved with demanding electron states beyond the effective single-particle picture. By exploring the…
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and…