Effect of N/Ga flux ratio on transport behavior of Pt/GaN Schottky diodes

GaN films were grown on c-plane sapphire by plasma-assisted molecular beam epitaxy (PAMBE). The effect of N/Ga flux ratio on structural, morphological, and optical properties was studied. The dislocation density found to increase with increasing the N/Ga ratio. The surface morphology of the films as seen by scanning electron microscopy shows pits on the surface and found that the pit density on the surface increases with N/Ga ratio. The room temperature photoluminescence study reveals the shift in band-edge emission toward the lower energy with increase in N/Ga ratio. This is believed to arise from the reduction in compressive stress in the films as is evidenced by room temperature Raman study. The transport studied on the Pt/GaN Schottky diodes showed a significant increase in leakage current with an increase in N/Ga ratio and was found to be caused by the increase in pit density as well as increase in dislocation density in the GaN films. (C) 2011 American Institute of Physics. [doi:10.1063/1.3634116]

Shape Effect on Electronic and Photovoltaic Properties of CdS Nanocrystals

Changes in electronic and photovoltaic properties of semiconductor nanocrystals predominantly due to changes in shape are discussed here. Cadmium sulfide (CdS) semiconductor nanocrystals of various shapes (tetrapod, tetrahedron, sphere and rod) obtained using an optimized solvothermal process exhibited a mixed cubic (zinc blende) and hexagonal (wurtzite) crystal structure. The simultaneous presence of the two crystal phases in varying amounts is observed to play a pivotal role in determining both the electronic and photovoltaic properties of the CdS nanocrystals. Light to electrical energy conversion efficiencies (measured in two-electrode configuration laboratory solar cells) remarkably decreased by one order in magnitude from tetrapod -> tetrahedron -> sphere -> rod. The tetrapod-CdS nanocrystals, which displayed the highest light to electrical energy conversion efficiency, showed a favorable shift in position of the conduction band edge leading to highest rate of electron injection (from CdS nanocrystal to the wide band gap semiconductor viz, titanium dioxide, TiO2) and lowest rate of electron-hole recombination (higher free electron lifetimes).

Effect of carrier concentration of InN on the transport behavior of InN/GaN heterostructure based Schottky junctions

We present the study involving the dependence of carrier concentration of InN films, grown on GaN templates using the plasma assisted molecular beam epitaxy system, on growth temperature. The influence of InN carrier concentration on the electrical transport behavior of InN/GaN heterostructure based Schottky junctions is also discussed. The optical absorption edge of InN film was found to be strongly dependent on carrier concentration, and was described by Kane's k.p model, with non-parabolic dispersion relation for carrier in the conduction band. The position of the Fermi-level in InN films was modulated by the carrier concentration in the InN films. The barrier height of the heterojunctions as estimated from I-V characteristic was also found to be dependent on the carrier concentration of InN. (C) 2012 Elsevier Ltd. All rights reserved.

Methane and carbon dioxide adsorption on edge-functionalized graphene: a comparative DFT study

With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas binding to exposed edges within model carbon nanostructures. We test the geometry, energetics, and charge distribution of in-plane and out-of-plane binding of CO2 and CH4 to model zigzag graphene nanoribbons edge-functionalized with COOH, OH, NH2, H2PO3, NO2, and CH3. Although different choices for the exchange-correlation functional lead to a spread of values for the binding energy, trends across the functional groups are largely preserved for each choice, as are the final orientations of the adsorbed gas molecules. We find binding of CO2 to exceed that of CH4 by roughly a factor of two. However, the two gases follow very similar trends with changes in the attached functional group, despite different molecular symmetries. Our results indicate that the presence of NH2, H2PO3, NO2, and COOH functional groups can significantly enhance gas binding, making the edges potentially viable binding sites in materials with high concentrations of edge carbons. To first order, in-plane binding strength correlates with the larger permanent and induced dipole moments on these groups. Implications for tailoring carbon structures for increased gas uptake and improved CO2/CH4 selectivity are discussed. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4736568]

Adsorption on Edge-Functionalized Bilayer Graphene Nanoribbons: Assessing the Role of Functional Groups in Methane Uptake

A combination of ab initio and classical Monte Carlo simulations is used to investigate the effects of functional groups on methane binding. Using Moller-Plesset (MP2) calculations, we obtain the binding energies for benzene functionalized with NH2, OH, CH3, COOH, and H2PO3 and identify the methane binding sites. In all cases, the preferred binding sites are located above the benzene plane in the vicinity of the benzene carbon atom attached to the functional group. Functional groups enhance methane binding relative to benzene (-6.39 kJ/mol), with the largest enhancement observed for H2PO3 (-8.37 kJ/mol) followed by COOH and CH3 (-7.77 kJ/mol). Adsorption isotherms are obtained for edge-functionalized bilayer graphene nanoribbons using grand canonical Monte Carlo simulations with a five-site methane model. Adsorbed excess and heats of adsorption for pressures up to 40 bar and 298 K are obtained with functional group concentrations ranging from 3.125 to 6.25 mol 96 for graphene edges functionalized with OH, NH2, and COOH. The functional groups are found to act as preferred adsorption sites, and in the case of COOH the local methane density in the vicinity of the functional group is found to exceed that of bare graphene. The largest enhancement of 44.5% in the methane excess adsorbed is observed for COOH-functionalized nanoribbons when compared to H terminated ribbons. The corresponding enhancements for OH- and NH2-functionalized ribbons are 10.5% and 3.7%, respectively. The excess adsorption across functional groups reflects the trends observed in the binding energies from MP2 calculations. Our study reveals that specific site functionalization can have a significant effect on the local adsorption characteristics and can be used as a design strategy to tailor materials with enhanced methane storage capacity.

Effect of iodine concentration on the photovoltaic properties of dye sensitized solar cells for various I-2/LiI ratios

In the present study, the effect of iodine concentration on the photovoltaic properties of dye sensitized solar cells (DSSC) based on TiO2 nanoparticles for three different ratios of lithium iodide (LiI) and iodine (I-2) has been investigated. The electron transport properties and interfacial recombination kinetics have been evaluated by electrochemical impedance spectroscopy (EIS). It is found that increasing the concentration of lithium iodide for all ratios of iodine and lithium iodide decreases the open-circuit voltage (V-oc) whereas short circuit current density (J(sc)) and fill factor (FF) shows improvement. The reduction in V-oc and increment in J(sc) is ascribed to the higher concentration of absorptive Li+ cations which shifts the conduction band edge of TiO2 positively. The increase in FF is due to the reduction in electron transport resistance (R-omega) of the cell. In addition for all the ratios of LiI/I-2 increasing the concentration of I-2 decreases the V-oc which is attributed to the increased recombination with tri-iodide ions (I-3(-)) as verified from the low recombination resistance (R-k) and electron lifetime (tau) values obtained by EIS analysis. (C) 2012 Elsevier Ltd. All rights reserved.

Design and analysis of novel compression fracture specimen with constant form factor: Edge cracked semicircular disk (ECSD)

Inspired by the Brazilian disk geometry we examine the utility of an edge cracked semicircular disk (ECSD) specimen for rapid assessment of fracture toughness of brittle materials using compressive loading. It is desirable to optimize the geometry towards a constant form factor F for evaluating K-I. In this investigation photoelastic and finite element results for K-I evaluation highlight the effect of loading modeled using a Hertzian. A Hertzian loading subtending 4 degrees at the center leads to a surprisingly constant form factor of 1.36. This special case is further analyzed by applying uniform pressure over a chord for facilitating testing.

Negative differential resistance and effect of defects and deformations in MoS2 armchair nanoribbon metal-oxide-semiconductor field effect transistor

In this work, we present a study on the negative differential resistance (NDR) behavior and the impact of various deformations (like ripple, twist, wrap) and defects like vacancies and edge roughness on the electronic properties of short-channel MoS2 armchair nanoribbon MOSFETs. The effect of deformation (3 degrees-7 degrees twist or wrap and 0.3-0.7 angstrom ripple amplitude) and defects on a 10 nm MoS2 ANR FET is evaluated by the density functional tight binding theory and the non-equilibrium Green's function approach. We study the channel density of states, transmission spectra, and the I-D-V-D characteristics of such devices under the varying conditions, with focus on the NDR behavior. Our results show significant change in the NDR peak to valley ratio and the NDR window with such minor intrinsic deformations, especially with the ripple. (C) 2013 AIP Publishing LLC.

Electronic structure of Nd1-xYxMnO3 from Mn K edge absorption spectroscopy and DFT methods

The electronic structure of Nd1-xYxMnO3 (x-0-0.5) is studied using x-ray absorption near-edge structure (XANES) spectroscopy at the Mn K-edge along with the DFT-based LSDA+U and real space cluster calculations. The main edge of the spectra does not show any variation with doping. The pre-edge shows two distinct features which appear well-separated with doping. The intensity of the pre-edge decreases with doping. The theoretical XANES were calculated using real space multiple scattering methods which reproduces the entire experimental spectra at the main edge as well as the pre-edge. Density functional theory calculations are used to obtain the Mn 4p, Mn 3d and O 2p density of states. For x=0, the site-projected density of states at 1.7 eV above Fermi energy shows a singular peak of unoccupied e(g) (spin-up) states which is hybridized Mn 4p and O 2p states. For x=0.5, this feature develops at a higher energy and is highly delocalized and overlaps with the 3d spin-down states which changes the pre-edge intensity. The Mn 4p DOS for both compositions, show considerable difference between the individual p(x), p(y) and p(z)), states. For x=0.5, there is a considerable change in the 4p orbital polarization suggesting changes in the Jahn-Teller effect with doping. (C) 2013 Elsevier Ltd. All rights reserved.

Fermi-Edge Transmission Resonance in Graphene Driven by a Single Coulomb Impurity

The interaction between the Fermi sea of conduction electrons and a nonadiabatic attractive impurity potential can lead to a power-law divergence in the tunneling probability of charge through the impurity. The resulting effect, known as the Fermi edge singularity (FES), constitutes one of the most fundamental many-body phenomena in quantum solid state physics. Here we report the first observation of FES for Dirac fermions in graphene driven by isolated Coulomb impurities in the conduction channel. In high-mobility graphene devices on hexagonal boron nitride substrates, the FES manifests in abrupt changes in conductance with a large magnitude approximate to e(2)/h at resonance, indicating total many-body screening of a local Coulomb impurity with fluctuating charge occupancy. Furthermore, we exploit the extreme sensitivity of graphene to individual Coulomb impurities and demonstrate a new defect-spectroscopy tool to investigate strongly correlated phases in graphene in the quantum Hall regime.

Crack stability in edge-notched clamped beam specimens: modeling and experiments

Stability of a fracture toughness testing geometry is important to determine the crack trajectory and R-curve behavior of the specimen. Few configurations provide for inherent geometric stability, especially when the specimen being tested is brittle. We propose a new geometrical construction called the single edge notched clamped bend specimen (SENCB), a modified form of three point bending, yielding stable cracking under load control. It is shown to be particularly suitable for small-scale structures which cannot be made free-standing, (e.g., thin films, coatings). The SENCB is elastically clamped at the two ends to its parent material. A notch is inserted at the bottom center and loaded in bending, to fracture. Numerical simulations are carried out through extended finite element method to derive the geometrical factor f(a/W) and for different beam dimensions. Experimental corroborations of the FEM results are carried out on both micro-scale and macro-scale brittle specimens. A plot of vs a/W, is shown to rise initially and fall off, beyond a critical a/W ratio. The difference between conventional SENB and SENCB is highlighted in terms of and FEM simulated stress contours across the beam cross-section. The `s of bulk NiAl and Si determined experimentally are shown to match closely with literature values. Crack stability and R-curve effect is demonstrated in a PtNiAl bond coat sample and compared with predicted crack trajectories from the simulations. The stability of SENCB is shown for a critical range of a/W ratios, proving that it can be used to get controlled crack growth even in brittle samples under load control.

Modelling of Effect of Non-Uniform Current Density on the Performance of Soluble Lead Redox Flow Batteries

Soluble lead acid redox flow battery (SLRFB) offers a number of advantages. These advantages can be harnessed after problems associated with buildup of active material on. electrodes (residue) are resolved. A mathematical model is developed to understand residue formation in SLRFB. The model incorporates fluid flow, ion transport, electrode reactions, and non-uniform current distribution on electrode surfaces. A number of limiting cases are studied to conclude that ion transport and electrode reaction on anode simultaneously control battery performance. The model fits the reported cell voltage vs. time profiles very well. During the discharge cycle, the model predicts complete dissolution of deposited material from trailing edge side of the electrodes. With time, the active surface area of electrodes decreases rapidly. The corresponding increase in current density leads to precipitous decrease in cell potential before all the deposited material is dissolved. The successive charge-discharge cycles add to the residue. The model correctly captures the marginal effect of flow rate on cell voltage profiles, and identifies flow rate and flow direction as new variables for controlling residue buildup. Simulations carried out with alternating flow direction and a SLRFB with cylindrical electrodes show improved performance with respect to energy efficiency and residue buildup. (C) 2014 The Electrochemical Society. All rights reserved.

Room-temperature bandlike transport and Hall effect in a high-mobility ambipolar polymer

The advent of a new class of high-mobility semiconducting polymers opens up a window to address fundamental issues in electrical transport mechanism such as transport between localized states versus extended state conduction. Here, we investigate the origin of the ultralow degree of disorder (E-a similar to 16 meV) and the ``bandlike'' negative temperature (T) coefficient of the field effect electron mobility: mu(e)(FET) (T) in a high performance (mu(e)(FET) > 2.5 cm(2) V-1 s(-1)) diketopyrrolopyrrole based semiconducting polymer. Models based on the framework of mobility edge with exponential density of states are invoked to explain the trends in transport. The temperature window over which the system demonstrates delocalized transport was tuned by a systematic introduction of disorder at the transport interface. Additionally, the Hall mobility (mu(e)(Hall)) extracted from Hall voltage measurements in these devices was found to be comparable to field effect mobility (mu(e)(FET)) in the high T bandlike regime. Comprehensive studies with different combinations of dielectrics and semiconductors demonstrate the effectiveness of rationale molecular design, which emphasizes uniform-energetic landscape and low reorganization energy.

Doping effect of Ag+, Mn2+ ions on Structural and Optical Properties of ZnO nanoparticles

Pure ZnO and co-doped (Mn, Ag) ZnO nanoparticles have been successfully prepared by chemical co-precipitation method without using a capping agent. X-ray diffraction (XRD) studies confirms the presence of wurtzite (hexagonal) crystal structure similar to undoped ZnO, suggesting that doped Mn, Ag ions are substituted to the regular Zn sites. The morphology of the samples were studied by scanning electron microscopy (SEM). The chemical composition of pure and co-doped ZnO nanoparticles were characterized by energy dispersive X-ray analysis spectroscopy (EDAX). Optical absorption properties were determined by UV-vis Diffuse Reflectance Spectrophotometer. The incorporation of Ag+, Mn2+ in the place of Zn2+ provoked to decrease the size of nanocrystals as compared to pure ZnO. Optical absorption measurements indicates blue shift in the absorption band edge upon Ag, Mn ions doped ZnO nanoparticles.

Fermionic edge states and new physics

We investigate the properties of the Dirac operator on manifolds with boundaries in the presence of the Atiyah-Patodi-Singer boundary condition. An exact counting of the number of edge states for boundaries with isometry of a sphere is given. We show that the problem with the above boundary condition can be mapped to one where the manifold is extended beyond the boundary and the boundary condition is replaced by a delta function potential of suitable strength. We also briefly highlight how the problem of the self-adjointness of the operators in the presence of moving boundaries can be simplified by suitable transformations which render the boundary fixed and modify the Hamiltonian and the boundary condition to reflect the effect of moving boundary.