Exponential depletion of neutral dangling bonds density (D-0) by rare-earth doping in amorphous Si films

In this work we study the effect reduction in the density of dangling bond species D-0 states in rare-earth (RE) doped a-Si films as a function concentration for different RE-specimens. The films a-Si-1_(x) REx, RE=Y3+, Gd3+, Er3+, Lu3+) were prepared by co-sputtering and investigated by electron spin resonance (ESR) and Raman scattering experiments. According to our data the RE-doping reduces the ESR signal intensity of the D-0 states with an exponential dependence on the rare-concentration. Furthermore, the reduction produced by the magnetic rare-earths Gd3+ and Er3+ is remarkably greater than that caused by Y3+ and Lu3+, which led us to suggest an exchange-like coupling between the spin of the magnetic REs3+ and the spin of silicon neutral dangling bonds. (C) 2011 Elsevier B.V. All rights reserved.

Investigation of dangling bonds in al2o3 passivated si surface using electron paramagnetic resonance (epr)

Nel presente lavoro di tesi magistrale sono stati depositati e caratterizzati sottili film di ossido di alluminio, Al2O3, (di spessore compreso tra 3-30 nm) su un substrato di FZ-Si drogato p. La deposizione è avvenuta mediante plasma ALD (Atomic Layer Depostion). La tecnica spettroscopica EPR (Electron Paramagnetic Resonance) è stata utilizzata per studiare l’interfaccia Si/Al2O3 con lo scopo di scoprire l’origine della formazione di densità di carica negativa Qf all’interfaccia: tale carica negativa induce una passivazione per effetto di campo ed è quindi la ragione per cui il dielettrico Al2O3 risulta essere un ottimo materiale passivante. Si è deciso di variare alcuni parametri, come lo spessore dello strato di Al2O3, lo spessore dello strato intermedio di ossido di silicio, depositato mediante ossidazione termica (dry thermal oxidation), e la superficie del substrato di silicio. Sono stati realizzati cinque differenti gruppi di campioni: per ciascuno di essi sono state impiegate varie tecniche di caratterizzazione, come la QSSPC (Quasi Steady State Photoconuctance) e la tecnica di spettroscopia ottica SE (spettroscopic ellipsometry). Per ogni gruppo sono stati riportati gli spettri EPR ottenuti ed i rispettivi fit, da cui è stato possibile risalire ai fattori giromagnetici di spin g, riportati in tabelle con le loro possibili attribuzioni. E’ stato dimostrato che la presenza di uno strato di ossido di silicio tra il substrato di silicio e lo strato di ossido di alluminio risulta essere fondamentale per la formazione di densità di carica negativa all’interfaccia: aumentando lo spessore dello strato di SiOx (nel range 1-30 nm) si assiste ad una diminuzione di carica negativa Qf. Analizzando gli spettri EPR, è stato possibile concludere che all’interfaccia Si/Al2O3 sono presenti difetti caratteristici dell’interfaccia Si/SiOx. Le nostre osservazioni, dunque, sono coerenti con la formazione di uno strato di ossido di silicio tra Si e Al2O3.

A first principles analysis of the effect of hydrogen concentration in hydrogenated amorphous silicon on the formation of strained Si-Si bonds and the optical and mobility gaps

In this paper, we use a model of hydrogenated amorphous silicon generated from molecular dynamics with density functional theory calculations to examine how the atomic geometry and the optical and mobility gaps are influenced by mild hydrogen oversaturation. The optical and mobility gaps show a volcano curve as the hydrogen content varies from undersaturation to mild oversaturation, with largest gaps obtained at the saturation hydrogen concentration. At the same time, mid-gap states associated with dangling bonds and strained Si-Si bonds disappear at saturation but reappear at mild oversaturation, which is consistent with the evolution of optical gap. The distribution of Si-Si bond distances provides the key to the change in electronic properties. In the undersaturation regime, the new electronic states in the gap arise from the presence of dangling bonds and strained Si-Si bonds, which are longer than the equilibrium Si-Si distance. Increasing hydrogen concentration up to saturation reduces the strained bonds and removes dangling bonds. In the case of mild oversaturation, the mid-gap states arise exclusively from an increase in the density of strained Si-Si bonds. Analysis of our structure shows that the extra hydrogen atoms form a bridge between neighbouring silicon atoms, thus increasing the Si-Si distance and increasing disorder in the sample.

Hybrid graphene and graphitic carbon nitride nanocomposite : gap opening, electron–hole puddle, interfacial charge transfer, and enhanced visible light response

Opening up a band gap and finding a suitable substrate material are two big challenges for building graphene-based nanodevices. Using state-of-the-art hybrid density functional theory incorporating long range dispersion corrections, we investigate the interface between optically active graphitic carbon nitride (g-C3N4) and electronically active graphene. We find an inhomogeneous planar substrate (g-C3N4) promotes electronrich and hole-rich regions, i.e., forming a well-defined electron−hole puddle, on the supported graphene layer. The composite displays significant charge transfer from graphene to the g-C3N4 substrate, which alters the electronic properties of both components. In particular, the strong electronic coupling at the graphene/g-C3N4 interface opens a 70 meV gap in g-C3N4-supported graphene, a feature that can potentially allow overcoming the graphene’s band gap hurdle in constructing field effect transistors. Additionally, the 2-D planar structure of g-C3N4 is free of dangling bonds, providing an ideal substrate for graphene to sit on. Furthermore, when compared to a pure g-C3N4 monolayer, the hybrid graphene/g-C3N4 complex displays an enhanced optical absorption in the visible region, a promising feature for novel photovoltaic and photocatalytic applications.

The effect of microscopic texture on the direct plasma surface passivation of Si solar cells

Textured silicon surfaces are widely used in manufacturing of solar cells due to increasing the light absorption probability and also the antireflection properties. However, these Si surfaces have a high density of surface defects that need to be passivated. In this study, the effect of the microscopic surface texture on the plasma surface passivation of solar cells is investigated. The movement of 105 H+ ions in the texture-modified plasma sheath is studied by Monte Carlo numerical simulation. The hydrogen ions are driven by the combined electric field of the plasma sheath and the textured surface. The ion dynamics is simulated, and the relative ion distribution over the textured substrate is presented. This distribution can be used to interpret the quality of the Si dangling bonds saturation and consequently, the direct plasma surface passivation.

Reactive species in Ar+H2 plasma-aided nanofabrication : two-dimensional discharge modelling

Understanding the generation of reactive species in a plasma is an important step towards creating reliable and robust plasma-aided nanofabrication processes. A two-dimensional fluid simulation of the number densities of surface preparation species in a low-temperature, low-pressure, non-equilibrium Ar+H2 plasma is conducted. The operating pressure and H2 partial pressure have been varied between 70-200 mTorr and 0.1-50%, respectively. An emphasis is placed on the application of these results to nanofabrication. A reasonable balance between operating pressures and H 2 partial pressures that would optimize the number densities of the two working units largely responsible for activation and passivation of surface dangling bonds (Ar+ and H respectively) in order to achieve acceptable rates of surface activation and passivation is obtained. It is found that higher operating pressures (150-200 mTorr) and lower H2 partial pressures (∼5%) are required in order to ensure high number densities of Ar+ and H species. This paper contributes to the improvement of the controllability and predictability of plasma-based nanoassembly processes.

Hybrid chalcogenide nanoparticles : 2D-WS2 nanocrystals inside nested WS2 fullerenes

The MOCVD assisted formation of nested WS2 inorganic fullerenes (IF-WS2) was performed by enhancing surface diffusion with iodine, and fullerene growth was monitored by taking TEM snapshots of intermediate products. The internal structure of the core-shell nanoparticles was studied using scanning electron microscopy (SEM) after cross-cutting with a focused ion beam (FIB). Lamellar reaction intermediates were found occluded in the fullerene particles. In contrast to carbon fullerenes, layered metal chalcogenides prefer the formation of planar, plate-like structures where the dangling bonds at the edges are stabilized by excess S atoms. The effects of the reaction and annealing temperatures on the composition and morphology of the final product were investigated, and the strength of the WS2 shell was measured by intermittent contact-mode AFM. The encapsulated lamellar structures inside the hollow spheres may lead to enhanced tribological activities.

Edge Stabilities of Hexagonal Boron Nitride Nanoribbons: A First-Principles Study

We investigate the comparative stability of sp(2) bonded planar hexagonal boron nitride (h-BN) nanoribbon (BNNR) edges, using first principles calculations. We find that the pristine armchair edges have the highest degree of stability. Pristine zigzag edges are metastable, favoring planar reconstructions in the form of 5-7 rings] that minimizes the energy. Our investigation further reveals that the pristine zigzag edges can be stabilized against 5-7 reconstructions by passivating the dangling bonds at the edges by other elements, such as hydrogen (H) atoms. Electronic and magnetic properties of nanoribbons depend on the edge shapes and are strongly affected by edge reconstructions.

Nanotubes of the disulfides of groups 4 and 5 metals

The layered chalcogenides, having structures analogous to graphite, are known to be unstable toward bending and show high propensity to form curved structures, thus eliminating dangling bonds at the edges. Since the discovery of fullerene and nanotube structures of WS2 and MoS2 by Tenne et al. [1-3], there have been attempts to prepare and characterize nanotubes of other layered dichalcogenides with structures analogous to MoS2. Nanotubes of MoS2 and WS2 were prepared by Tenne et al. by reducing the corresponding oxides to the suboxides followed by heating in an atmosphere of forming gas (5 % H-2 + 95 % N-2) and H2S at 700-900 degreesC [1-3]. Alternative methods of synthesis of MoS2 and WS2 nanotubes have since been proposed by employing the decomposition of the ammonium thiometallates or the corresponding trisulfide precursors. This alternative procedure was based on the observation that the trisulfide seems to be formed as an intermediate in the synthesis of the MoS2 and WS2 nanotubes [4]. Accordingly, the decomposition of the trisulfides of MoS2 and W in a reducing atmosphere directly yielded nanotubes of the disulfides MoS2 and WS2 [5]. In this article, we describe the synthesis, structure, and characterization of a few novel nanotubes of the disulfides of groups 4 and 5 metals. These include nanotubes of NbS2, TaS2, ZrS2, and HfS2. The study enlarges the scope of the inorganic nanotubes significantly and promises other interesting possibilities, including the synthesis of the diselenide nanotubes of these metals.

Review on Tin (II) Sulfide (SnS) Material: Synthesis, Properties, and Applications

Tin (II) sulphide (SnS), a direct band gap semiconductor compound, has recently received great attention due to its unique properties. Because of low cost, absence of toxicity, and good abundance in nature, it is becoming a candidate for future multifunctional devices particularly for light conversion applications. Although the current efficiencies are low, the cost-per-Watt is becoming competitive. At room temperature, SnS exhibits stable low-symmetric, double-layered orthorhombic crystal structure, having a = 0.4329, b = 1.1192, and c = 0.3984nm as lattice parameters. These layer-structured materials are of interest in various device applications due to the arrangement of structural lattice with cations and anions. The layers of cations are separated only by van der Waals forces that provide intrinsically chemically inert surface without dangling bonds and surface density of states. As a result, there is no Fermi level pinning at the surface of the semiconductor. This fact leads to considerably high chemical and environmental stability. Further, the electrical and optical properties of SnS can be easily tailored by modifying the growth conditions or doping with suitable dopants without disturbing its crystal structure.In the last few decades, SnS has been synthesized and studied in the form of single-crystals and thin-films. Most of the SnS single-crystals have been synthesized by Bridgeman technique, whereas thin films have been developed using different physical as well as chemical deposition techniques. The synthesis or development of SnS structures in different forms including single-crystals and thin films, and their unique properties are reviewed here. The observed physical and chemical properties of SnS emphasize that this material could has novel applications in optoelectronics including solar cell devices, sensors, batteries, and also in biomedical sciences. These aspects are also discussed.

Doping mechanism in tetrahedral amorphous carbon

Doping in hydrogenated amorphous silicon occurs by a process of an ionised donor atom partially compensated by a charged dangling bond. The total energies of various dopant and dopant/bonding combinations are calculated for tetrahedral amorphous carbon. It is found that charged dangling bonds are less favoured because of the stronger Coulombic repulsion in ta-C. Instead the dopants can be compensated by weak bond states in the lower gap associated with odd-membered π-rings or odd-numbered π-chains. The effect is that the doping efficiency is low but there are not charged midgap recombination centres, to reduce photoconductivity or photoluminescence with doping, as occurs in a-Si:H.

Doping mechanism in tetrahedral amorphous carbon

Doping in hydrogenated amorphous silicon occurs by a process of an ionized donor atom partially compensated by a charged dangling bond. The total energies of various dopant and dopant/bonding combinations are calculated for tetrahedral amorphous carbon. It is found that charged dangling bonds are less favored because of the stronger Coulombic repulsion in ta-C. Instead the dopants can be compensated by weak bond states in the lower gap associated with odd-membered π-rings or odd-numbered π-chains. The effect is that the doping efficiency is low but there are not charged midgap recombination centres, to reduce photoconductivity or photoluminescence with doping, as occurs in a-Si:H.

Surface atomic properties of tetrahedral amorphous carbon

The surface energy and surface atomic structure of tetrahedral amorphous carbon has been calculated by an ab-initio method. The surface atoms are found to reconstruct into sp2 sites often bonded in graphitic rings. Placing the dangling bonds on adjacent surface atoms lower their energy by π-bonding and this is the source of the low surface energy. The even lower surface energy of hydrogenated amorphous carbon (a-C:H) is due to the hydrogenation of all broken surface bonds. © 2005 Elsevier B.V. All rights reserved.

Modeling sub-threshold current-voltage characteristics in thin film transistors

In this paper, we present a physically-based compact model for the sub-threshold behavior in a TFT with an amorphous semiconductor channel. Both drift and diffusion current components are considered and combined using an harmonic average. Here, the diffusion component describes the exponential current behavior due to interfacial deep states, while the drift component is associated with presence of localized deep states formed by dangling bonds broken from weak bonds in the bulk and follows a power law. The proposed model yields good agreement with measured results. © 2013 IEEE.