A study of temperature-related non-linearity at the metal-silicon interface

In this paper, we investigate the temperature dependencies of metal-semiconductor interfaces in an effort to better reproduce the current-voltage-temperature (IVT) characteristics of any Schottky diode, regardless of homogeneity. Four silicon Schottky diodes were fabricated for this work, each displaying different degrees of inhomogeneity; a relatively homogeneous NiV/Si diode, a Ti/Si and Cr/Si diode with double bumps at only the lowest temperatures, and a Nb/Si diode displaying extensive non-linearity. The 77–300 K IVT responses are modelled using a semi-automated implementation of Tung's electron transport model, and each of the diodes are well reproduced. However, in achieving this, it is revealed that each of the three key fitting parameters within the model display a significant temperature dependency. In analysing these dependencies, we reveal how a rise in thermal energy “activates” exponentially more interfacial patches, the activation rate being dependent on the carrier concentration at the patch saddle point (the patch's maximum barrier height), which in turn is linked to the relative homogeneity of each diode. Finally, in a review of Tung's model, problems in the divergence of the current paths at low temperature are explained to be inherent due to the simplification of an interface that will contain competing defects and inhomogeneities

Experimental study of the effect of local atomic ordering on the energy band gap of melt grown InGaAsN alloys

We present a study of melt grown dilute nitride InGaAsN layers by x-ray photoelectron spectroscopy (XPS), Raman and photoluminescence (PL) spectroscopy. The purpose of the study is to determine the degree of atomic ordering in the quaternary alloy during the epitaxial growth at near thermodynamic equilibrium conditions and its influence on band gap formation. Despite the low In concentration (~3%) the XPS data show a strong preference toward In–N bonding configuration in the InGaAsN samples. Raman spectra reveal that most of the N atoms are bonded to In instead of Ga atoms and the formation of N-centred In3Ga1 clusters. PL measurements reveal smaller optical band gap bowing as compared to the theoretical predictions for random alloy and localised tail states near the conduction band minimum

Average and extreme multi-atom Van der Waals interactions: Strong coupling of multi-atom Van der Waals interactions with covalent bonding

<p>Abstract</p> <p>Background</p> <p>The prediction of ligand binding or protein structure requires very accurate force field potentials – even small errors in force field potentials can make a 'wrong' structure (from the billions possible) more stable than the single, 'correct' one. However, despite huge efforts to optimize them, currently-used all-atom force fields are still not able, in a vast majority of cases, even to keep a protein molecule in its native conformation in the course of molecular dynamics simulations or to bring an approximate, homology-based model of protein structure closer to its native conformation.</p> <p>Results</p> <p>A strict analysis shows that a specific coupling of multi-atom Van der Waals interactions with covalent bonding can, in extreme cases, increase (or decrease) the interaction energy by about 20–40% at certain angles between the direction of interaction and the covalent bond. It is also shown that on average multi-body effects decrease the total Van der Waals energy in proportion to the square root of the electronic component of dielectric permittivity corresponding to dipole-dipole interactions at small distances, where Van der Waals interactions take place.</p> <p>Conclusion</p> <p>The study shows that currently-ignored multi-atom Van der Waals interactions can, in certain instances, lead to significant energy effects, comparable to those caused by the replacement of atoms (for instance, C by N) in conventional pairwise Van der Waals interactions.</p

van der Waals Interactions in Material Modelling

Van der Waals (vdW) interactions stem from electronic zero-point fluctuations and are often critical for the correct description of structure, stability, and response properties of molecules and materials, including biomolecules, nanomaterials, and material interfaces. Here, we give a conceptual as well as mathematical overview of the current state of modeling vdW interactions,focusing in particular on the consequences of different approximations for practical applications. We present a systematic classification of approximate first-principles models based on the adiabatic-connection fluctuation-dissipation theorem, namely the nonlocal density functionals, interatomic methods, and methods based on the random-phase approximation. The applicability of these methods to different types of materials and material properties is discussed in connection with availability of theoretical and experimental benchmarks. We conclude with a roadmap of the open problems that remain to be solved to construct a universal, efficient, and accurate vdW model for realistic material modeling

Surface photovoltage and photoluminescence spectroscopy of self-assembled InAs/InP quantum wires

The optical properties of InAs/InP multi-layer quantum wire (QWR) structures of various spacer thicknesses have been investigated by means of room temperature surface photovoltage and photoluminescence spectroscopy. Combined with empirical tight binding calculations, the spectra have revealed transitions assigned to QWR families with heights equal to integer number of 5, 6 and 7 monolayers. From the comparison of the experimental and theoretical results the atomic concentration of phosphorus in the wires has been estimated.This work was supported by the Sofia University research fund (contract 99/2009), the Bulgarian National Science Fund (contract D01-463/12.07.06), the Alexander von Humboldt Foundation, the Ministry of Education and Science of Spain (Project No. MAT2006-01825, FEDER), and the Generalitat Valenciana.Peer reviewe