Theoretical insights on the electro-thermal transport properties of monolayer MoS2 with line defects

Two dimensional (2D) materials demonstrate several novel electrical, mechanical, and thermal properties which are quite distinctive to those of their bulk form. Among many others, one important potential application of the 2D material is its use in the field of energy harvesting. Owing to that, here we present a detailed study on electrical as well as thermal transport of monolayer MoS2, in quasi ballistic regime. Besides the perfect monolayer in its pristine form, we also consider various line defects which have been experimentally observed in mechanically exfoliated MoS2 samples. For calculating various parameters related to the electrical transmission, we employ the non-equilibrium Green's function-density functional theory combination. However, to obtain the phonon transmission, we take help of the parametrized Stillinger-Weber potential which can accurately delineate the inter-atomic interactions for the monolayer MoS2. Due to the presence of line defects, we observed significant reductions in both the charge carrier and the phonon transmissions through a monolayer MoS2 flake. Moreover, we also report a comparative analysis showing the temperature dependency of the thermoelectric figure of merit values, as obtained for the perfect as well as the other defective 2D samples. (C) 2016 AIP Publishing LLC.

Effect of antimony addition on the thermal and electrical-switching behavior of bulk Se-Te glasses

The thermal properties and electrical-switching behavior of semiconducting chalcogenide SbxSe55-xTe45 (2 <= x <= 9) glasses have been investigated by alternating differential scanning calorimetry and electrical-switching experiments, respectively. The addition of Sb is found to enhance the glass forming tendency and stability as revealed by the decrease in non-reversing enthalpy Delta H-nr. and an increase in the glass-transition width Delta T-g. Further, the glass-transition temperature of SbxSe55-xTe45 glasses, which is a measure of network connectivity, exhibits a subtle increase, suggesting a meager network growth with the addition of Sb. The crystallization temperature is also observed to increase with Sb content. The SbxSe55-xTe45 glasses (2 <= x <= 9) are found to exhibit memory type of electrical switching, which can be attributed to the polymeric nature of network and high devitrifying ability. The metallicity factor has been found to dominate over the network connectivity and rigidity in the compositional dependence of switching voltage. which shows a profound decrease with the addition of Sb.

New initiators for the ring-opening thermal polymerization of hexachlorocyclotriphosphazene: synthesis of linear poly(dichlorophosphazene) in high yields

Ring-opening thermal polymerization of hexachlorocyclotriphosphazene (N3P3C&h)a s been investigated at 250 "C and at 1.333-Pa pressure using chlorocyclotriphosphazenes N3P3C15(N=PPh3) and N3P3Cl,.,(NMe2), (n = 2-4), salt hydrates, triphenylphosphine, and benzoic acid as initiators. The linear poly (dich1orophosphazene) products are phenoxylated, and the phenoxy polymers are characterized by gel permeation chromatography and dilute solution viscometry. Among the various initiators investigated, CaS04.2H20b rings about a high conversion (>60%) of N3P3C&to the linear [NPC12], polymer which possesses a high molecular weight (>5 X lo6). The rationale for the choice of the initiators and possible mechanism(s) of polymerization is discussed. Several mixed substituent polymers, [NP(OPh),(OC6H4Me-p)2,1, and [NP(OPh),(OCHzCF3)2,]nh, ave been prepared and their thermal properties evaluated.

Crystal structures and thermal analyses of alkyl 2-deoxy-alpha-D-arabino-hexopyranosides

The crystal structures of alkyl 2-deoxy-alpha-D-arabino-hexopyranosides, with the alkyl chain lengths from C-8 to C-18, are established by the single crystal X-ray structural determination. The even-alkyl chain length derivatives crystallized orthorhombic, with space group P2(1)2(1)2(1), whereas the odd-alkyl chain length derivatives crystallized monoclinic, with space group P2(1). The sugar moieties retained a C-4(1) chair conformation and the conformation of the alkyl chains was all-trans. The molecules formed a bilayer structure, in which alkyl chains were interdigitated.The hydrogen bonds, originating from the sugar moieties, were observed in adjacent layers and also within the same layer, resulting in the formation of infinite chains. The alkyl chains arranged parallel to each other and formed planar structures. The thermal properties of the alkyl 2-deoxy glucosides were analyzed further. It was observed that none of the derivatives exhibited mesomorphism. This study establishes that the absence of the hydroxyl group at C-2 of the sugar moiety results in a non-mesogenic nature of the alkyl 2-deoxy-alpha-D-glycosides, as opposed to the profound mesogenic nature of the normal alkyl glycosides.

Palladium(II) and platinum(II) complexes of beta-functionalized ethyl selenolates: Effect of substitution on synthesis, reactivity, spectroscopy, structures and thermal behavior

Sodium ethylselenolates with functional groups X (where X = -OH, -COOH, -COOMe and -COOEt) at beta-carbon were prepared in situ by reductive cleavage of corresponding diselenide with NaBH4 either in methanol or aqueous ammonia. Treatment of these selenolates with [M2Cl2(mu-Cl)(2)(PR'(3))(2)] (M = Pd or Pt; PR'(3) = PMePh2, PnPr(3)) in different stoichiometry yielded various bi- and tri-nuclear complexes. The homoleptic hexanuclear complexes [Pd(mu-SeCH2CH2X)(2)](6) (X = OH, COOH, COOEt), were obtained by reacting Na2PdCl4 with NaSeCH2CH2X. All these complexes have been fully characterized. Molecular structures of ethylselenolates containing hydroxyl and carboxylic acid groups revealed solid state associated structures through inter-molecular hydrogen bond interactions. Trinuclear complex, [Pd3Cl2(mu-SeCH2CH2COOH)(4)(PnPr(3))(2)] (3a), was disposed in a boat form unlike chair conformation observed for the corresponding methylester complex. The effect of beta-functionality in ethylselenolate ligands towards reactivity, structures and thermal properties of palladium and platinum complexes has been extensively Studied.

Thermal and electrical switching studies on Ge20Se80-xBix (1 <= x <= 13) ternary chalcogenide glassy system

Alternating Differential Scanning Calorimetric (ADSC) and electrical switching studies have been undertaken on Ge20Se80-xBix glasses (1 <= x <= 13), to understand the effect of topological thresholds on thermal properties and electrical switching behavior. It is found that the compositional dependence of glass transition temperature (Tg), crystallization temperature (T-c1) and thermal stability (AT) of Ge20Se80-xBix glasses show anomalies at a composition x= 5, the rigidity percolation/stiffness threshold of the system. Further, unusual variations are also observed in different thermal properties, such as T-g, T-c1, Delta T, Delta C-p and Delta H-NR, at the composition x= 10, which indicates the occurrence of chemical threshold in these glasses at this composition. Electrical switching studies indicate that Ge20Se8o_RBig glasses with 5 11 exhibit threshold switching behavior and those with x = 12 and 13 show memory switching. A sharp decrease has been noticed in the switching voltages with bismuth concentration, which is due to the more metallic nature of bismuth and the presence of Bi+ ions. Further, a saturation is seen in the decrease in V-T around x = 6, which is related to bismuth phase percolation at higher concentrations of Bi. (C) 2010 Elsevier B.V. All rights reserved.

Pyroelectric properties of Bi2VO5.5 ceramic

The dielectric, pyroelectric and thermal properties of ferroelectric Bi2VO5.5(Bi4V2O11) ceramic have been studied over a temperature range of 300-780 K. The sign of the pyroelectric coefficient is positive at room temperature. The dielectric constant, pyroelectric coefficient and specific heat exhibit anomalies around the Curie temperature, 725 K. The frequency response of the dielectric constant and tan delta has been studied over a frequency range of 1-100 kHz. It is found that both the dielectric constant and the loss tangent decrease with increasing frequency. The pyroelectric figures of merit from the point of view of different applications have been calculated at 320 K by combining pyroelectric, dielectric and thermal properties.

Chemical toughening of epoxies. II. Mechanical, thermal, and microscopic studies of epoxies toughened with hydroxyl-terminated poly(butadiene-co-acrylonitrile)

Diglycidyl ether–bisphenol-A-based epoxies toughened with various levels (0–12%) of chemically reacted liquid rubber, hydroxyl-terminated poly(butadiene-co-acrylonitrile) (HTBN) were studied for some of the mechanical and thermal properties. Although the ultimate tensile strength showed a continuous decrease with increasing rubber content, the toughness as measured by the area under the stress-vs.-strain curve and flexural strength reach a maximum around an optimum rubber concentration of 3% before decreasing. Tensile modulus was found to increase for concentrations below 6%. The glass transition temperature Tg as measured by DTA showed no variation for the toughened formulations. The TGA showed no variations in the pattern of decomposition. The weight losses for the toughened epoxies at elevated temperatures compare well with that of the neat epoxy. Scanning electron microscopy revealed the presence of a dual phase morphology with the spherical rubber particles precipitating out in the cured resin with diameter varying between 0.33 and 6.3 μm. In contrast, a physically blended rubber–epoxy showed much less effect towards toughening with the precipitated rubber particles of much bigger diameter (0.6–21.3 μm).

Hybridization of carbon-glass epoxy composites: An approach to achieve low coefficient of thermal expansion at cryogenic temperatures

The paper is based on a study to develop carbon-glass epoxy hybrid composites with desirable thermal properties for applications at cryogenic temperatures. It analyzes the coefficient of thermal expansion of carbon-epoxy and glass-epoxy composite materials and compares it with the properties of carbon-glass epoxy hybrid composites in the temperature range 300 K to 125K. Urethane modified epoxy matrix system is used to make the composite specimens suitable for use even for temperatures as low as 20K. It is noted that the lay-up with 80% of carbon fibers in the total volume fraction of fibers oriented at 30 degrees and 20% of glass fibers oriented at 0 degrees yields near to zero coefficient of thermal expansion as the temperature is lowered from ambient to 125 K. (c) 2010 Elsevier Ltd. All rights reserved.

Origin of carrier-type reversal in Pb-Ge-Se glasses: A detailed thermal, electrical, and structural study

A long-standing and important problem in glass science has been carrier-type reversal (CTR) in semiconducting glasses. This phenomenon is exhibited by Pb-Ge-Se glasses also. It has been addressed here by carrying out detailed electrical, thermal, and spectroscopic investigations. PbxGe42-xSe58 (x = 0-20) glasses were prepared by a two stage melt-quenching process and characterized using x-ray diffraction, high-resolution electron microscropy, and energy dispersive analysis of x-rays. Thermoelectric power and high-pressure electrical resistivity have been measured. IR, Raman, and X-ray adsorption near edge structure spectroscopies have been used for examining the glass structures as well as differential scanning calorimetry (DSC) for studying the thermal properties. A structural model based on the chemical nature of the constituents has been proposed to account for the observed properties of these glasses. Effect of Pb incorporation on local structures and qualitative consequences on the energy band structures of Ge-Se glasses has been considered. The p -->n transition has been attributed to the energetic disposition of the sp(3)d(2) band of Pb atoms, which is located closely above the lone pair band of selenium. This feature makes Pb unique in the context of p -->n transition of chalcogenide glasses. The model can be extended successfully to account for the CTR behavior observed in Bi containing chalcogenide glasses also.

Properties of the Ferrimagnetic Double-Perovskites A2FeReO6 (A=Ba and Ca)

We have synthesized ceramics of A2FeReO6 double-perovskites A2FeReO6 (A=Ba, Ca). Structural characterizations indicate a cubic structure with a=8.0854(1) Å for Ba2FeReO6 and a distorted monoclinic symmetry with a=5.396(1) Å, b=5.522(1) Å, c=7.688(2) Å and β=90.4° for Ca2FeReO6. The barium compound is metallic from 5K to 385K, i.e. no metal-insulator transition has been seen up to 385K, and the calcium compound is semiconducting from 5K to 385K. Magnetization measurements show a ferrimagnetic behavior for both materials, with Tc =315 K for Ba2FeReO6 and above 385K for Ca2FeReO6. At 5K we observed, only for Ba2FeReO6, a negative magnetoresistance of 10% in a magnetic field of 5T. Electrical, magnetic and thermal properties are discussed and compared to those of the analogous compounds Sr2Fe(Mo,Re)O6 recently studied.

Synthesis, characterization and thermal degradation of dual temperature- and pH-sensitive RAFT-made copolymers of N,N-(dimethylamino)ethyl methacrylate and methyl methacrylate

Poly{(N,N-(dimethylamino)ethyl methacrylate]-co-(methyl methacrylate)} copolymers of various compositions were synthesized by reversible addition-fragmentation chain transfer (RAFT) polymerization at 70 degrees C in N,N-dimethylformamide. The polymer molecular weights and molecular weight distributions were obtained from size exclusion chromatography, and they indicated the controlled nature of the RAFT polymerizations; the polydispersity indices are in the range 1.11.3. The reactivity ratios of N,N-(dimethylamino)ethyl methacrylate (DMAEMA) and methyl methacrylate (MMA) (rDMAEMA = 0.925 and rMMA = 0.854) were computed by the extended KelenTudos method at high conversions, using compositions obtained from 1H NMR. The pH- and temperature-sensitive behaviour were studied in aqueous solution to confirm dual responsiveness of these copolymers. The thermal properties of the copolymers with various compositions were investigated by differential scanning calorimetry and thermogravimetric analysis. The kinetics of thermal degradation were determined by Friedmann and Chang techniques to evaluate various parameters such as the activation energy, the order and the frequency factor. (c) 2012 Society of Chemical Industry

Surface ferromagnetism and superconducting properties of nanocrystalline niobium nitride

Nanocrystalline delta-NbNx samples have been synthesized by reacting NbCl5 and urea at three different temperatures. A comparison of their structural, magnetic, transport and thermal properties is reported in the present study. The size of the particles and their agglomeration extent increase with increasing reaction temperature. The sample prepared at 900 degrees C showed the highest superconducting transition temperature (T-c) of 16.2 K with a transition width, similar to 1.8 K, as obtained from the resistivity measurement on cold-pressed bars. Above T-c, magnetization measurements revealed the presence of surface ferromagnetism which coexists with superconductivity below T-c. Heat capacity measurements confirm superconductivity with strong electron-phonon coupling constant. The sample prepared at 800 degrees C shows a lower T-c (10 K) while that prepared at 700 degrees C exhibit no superconductivity down to the lowest temperature (3 K) measured.

Nonlinear optical second harmonic generation in ZnS quantum dots and observation on optical properties of ZnS/PMMA nanocomposites

ZnS quantum dots (QDs) of different sizes are synthesized by a simple chemical co-precipitation method at room temperature, by varying pH value of the reaction mixture. Samples are characterized by an X-ray diffractometer, transmission electron microscope, energy-dispersive X-ray analysis, etc. Linear optical properties, including UV-visible absorption and photoluminescence emission characteristics, of as-prepared QDs are measured. Size dependent nonlinear optical property, such as second harmonic generation (SHG) of 1064 nm Nd:YAG laser fundamental radiation in the synthesized ZnS QDs, is reported for the first time, to the best of our knowledge, by using the standard Kurtz-Perry powder method. In not to study the possibility of the synthesized ZnS QDs in different device applications ZnS/PMMA (polymethylmethacrylate) nanocomposites are also synthesized. The presence of weak chemical interaction between the polymer matrix and ZnS QDs is confirmed by Fourier transform infrared spectroscopy. Thermal properties of the nanocomposites are studied by differential scanning calorimetry and thermo-gravimetric analysis techniques, which show that the composites are stable up to similar to 300 degrees C temperature. (C) 2013 Elsevier B.V. All rights reserved.

Fabrication of Poly(Vinylidene Chloride-Co-Vinyl Chloride)/TiO2 Nanocomposite Films and Their Dielectric Properties

Flexible poly(vinylidene chloride-co-vinyl chloride)/TiO2 nanocomposite films were fabricated and their dielectric properties were studied. The structural characterization of the composites was carried out using various spectroscopic and electron microscopic techniques. From the thermal analysis of the composites, an improvement in the thermal properties was observed for the composites, as compared to the neat polymer. An increase in the DC conductivity was also observed in the composites, which was due to the tunneling of charge carriers. Furthermore, it was observed that the optimal loading of titania in the matrix was required, above which the properties of the composites showed deterioration. The study of the dielectric properties of the composites supports their use in microelectronic devices as separator in charge storage devices and in transistors.