相关论文: Molecule-Electrode Interface Energetics in Molecul…
The temperature-induced structural and electronic transformation in VO$_2$ between the monoclinic M1 and tetragonal rutile phases was studied by means of \textit{ab initio} molecular dynamics, based on density functional theory with Hubbard…
The scaling of active photonic devices to deep-submicron length-scales has been hampered by the fundamental diffraction limit and the absence of materials with sufficiently strong electro-optic effects. Here, we demonstrate a solid state…
Superconductivity and the normal state electrical resistivity which varies as $T^2$ are strongly enhanced near the compressibility and charge density wave instabilities in the electron-positive fermion gas. The additional screening from the…
The softness of elastic atomic collisions, defined as the average number of collisions each atom undergoes until its energy decorrelates significantly, can have a considerable effect on the decay dynamics of atomic coherence. In this paper…
Electronic current flowing in a molecular electronic junction dissipates significant amounts of energy to vibrational degrees of freedom, straining and rupturing chemical bonds and often quickly destroying the integrity of the molecular…
We study pentanedithiol molecular junctions formed by means of the break-junction technique with a scanning tunneling microscope at low temperatures. Using inelastic electron tunneling spectroscopy and first-principles calculations, the…
Electrode-electrolyte interfaces are crucial for electrochemical energy conversion and storage. At these interfaces, the liquid electrolytes form electrical double layers (EDLs). However, despite more than a century of active research, the…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
The deposition of a thin oxide layer at metal/semiconductor interfaces has been previously reported as a means of reducing contact resistance in 2D electronics. Using X-ray photoelectron spectroscopy with in-situ Ti deposition, we fabricate…
A method for assessing the quality of electronic material properties of thin-film metal oxide semiconductor field-effect transistors (MOSFETs) is presented. By investigating samples with MOCVD-grown MoS${_2}$ channels exposed to atmospheric…
Metal-semiconductor contacts are a pillar of modern semiconductor technology. Historically, their microscopic understanding has been hampered by the inability of traditional analytical and numerical methods to fully capture the complex…
In ultra-thin two-dimensional (2-D) materials, the formation of ohmic contacts with top metallic layers is a challenging task that involves different processes than in bulk-like structures. Besides the Schottky barrier height, the transfer…
The electrical conductance of molecular junctions may strongly depend on the temperature, and weakly on molecular length, under two distinct mechanisms: phase-coherent resonant conduction, with charges proceeding via delocalized molecular…
Microtubules (MTs) are filamentous protein polymers roughly 25 nm in diameter. Ubiquitous in eukaryotes, MTs are well known for their structural role but also act as actuators, sensors, and, in association with other proteins, checkpoint…
The scope of this article is to review the state-of-the-art in the field of confined electron systems generated at the bare surfaces of transition metal oxides (TMOs). This scientific field is a prime example of a domain where…
We consider several fundamental optical phenomena involving single molecules in biased metal-molecule-metal junctions. The molecule is represented by its highest occupied and lowest unoccupied molecular orbitals, and the analysis involves…
Adsorption sites of molecules critically determine the electric/photonic properties and its stability of heterogeneous molecule-metal interfaces. Then, selectivity of adsorption site is essential for development of the fields including…
Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear dependence of the conductance on $\mathrm{cos}^2\theta$, where…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…