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

Photochemical Charge Separation in Poly(3-hexylthiophene) (P3HT) Films Observed with Surface Photovoltage Spectroscopy

Surface photovoltage spectroscopy (SPS) was used to probe photon induced charge separation in thin films of regioregular and regiorandom poly(3-hexylthiophene) (P3HT) as a function of excitation energy. Both positive and negative photovoltage signals were observed under sub-band-gap (<2.0 eV) and super-band-gap (>2.0 eV) excitation of the polymer. The dependence of the spectra on substrate work function, thermal annealing, film thickness, and illumination intensity was investigated, allowing the identification of interface, charge transfer (CT), and band-gap states in the amorphous and crystalline regions of the polymer films. The ability to probe these states in polymer films will aid the development and optimization of organic electronic devices such as photovoltaics (OPVs), light-emitting diodes (OLEDs), and field effect transistors (OFETs). The direction and size of the observed photovoltage features can be explained using the depleted semiconductor model. © 2013 American Chemical Society

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