A model of coupled thermal, mechanical, and electrostatic field effects in III-N thin film heterostructures

A one-dimensional coupled multi-physics based model has been developed to accurately compute the effects of electrostatic, mechanical, and thermal field interactions on the electronic energy band structure in group III-nitrides thin film heterostructures. Earlier models reported in published literature assumes electro-mechanical field with uniform temperature thus neglecting self-heating. Also, the effects of diffused interface on the energy band structure were not studied. We include these effects in a self-consistent manner wherein the transport equation is introduced along with the electro-mechanical models, and the lattice structural variation as observed in experiments are introduced at the interface. Due to these effects, the electrostatic potential distribution in the heterostructure is altered. The electron and hole ground state energies decrease by 5% and 9%, respectively, at a relative temperature of 700 K, when compared with the results obtained from the previously reported electro-mechanical model assuming constant and uniform temperature distribution. A diffused interface decreases the ground state energy of electrons and holes by about 11% and 9%, respectively, at a relative temperature of 700 K when compared with the predictions based on uniform temperature based electro-mechanical model. (C) 2013 AIP Publishing LLC.

Performance Analysis of Strained Monolayer MoS2 MOSFET

We present a computational study on the impact of tensile/compressive uniaxial (epsilon(xx)) and biaxial (epsilon(xx) = epsilon(yy)) strain on monolayer MoS2, n-, and p-MOSFETs. The material properties like band structure, carrier effective mass, and the multiband Hamiltonian of the channel are evaluated using the density functional theory. Using these parameters, self-consistent Poisson-Schrodinger solution under the nonequilibrium Green's function formalism is carried out to simulate the MOS device characteristics. 1.75% uniaxial tensile strain is found to provide a minor (6%) ON current improvement for the n-MOSFET, whereas same amount of biaxial tensile strain is found to considerably improve the p-MOSFET ON currents by 2-3 times. Compressive strain, however, degrades both n-MOS and p-MOS devices performance. It is also observed that the improvement in p-MOSFET can be attained only when the channel material becomes indirect gap in nature. We further study the performance degradation in the quasi-ballistic long-channel regime using a projected current method.

Solution of Time Dependent Joule Heat Equation for a Graphene Sheet Under Thomson Effect

We address a physics-based solution of joule heating phenomenon in a single-layer graphene (SLG) sheet under the presence of Thomson effect. We demonstrate that the temperature in an isotopically pure (containing only C-12) SLG sheet attains its saturation level quicker than when doped with its isotopes (C-13). From the solution of the joule heating equation, we find that the thermal time constant of the SLG sheet is in the order of tenths of a nanosecond for SLG dimensions of a few micrometers. These results have been formulated using the electron interactions with the inplane and flexural phonons to demonstrate a field-dependent Landauer transmission coefficient. We further develop an analytical model of the SLG specific heat using the quadratic (out of plane) phonon band structure over the room temperature. Additionally, we show that a cooling effect in the SLG sheet can be substantially enhanced with the addition of C-13. The methodologies as discussed in this paper can be put forward to analyze the graphene heat spreader theory.

Highly photoactive heterostructures of PbO quantum dots on TiO2

We present a non-hydrolytic sol-gel combustion method for synthesizing nanocomposites of PbO quantum dots on anatase TiO2 with a high surface area. XRD, electron microscopy, DRS, cathodoluminescence and BET were employed for structural, microstructural and optical characterization of the composites. The photocatalytic activity of TiO2 and PbO/TiO2 was investigated and compared with Degussa P-25. The results indicate that the photocatalytic activity of quantum dot dispersed TiO2 is higher than that of bare TiO2 and much higher than that of commercial Degussa P-25. The origin of enhanced photoreactivity of the synthesized material can be assigned to a synergetic effect of high surface area, higher number of active sites and an engineered band structure in the heterostructure. The mechanisms for photocatalytic activity are discussed based on production of photogenerated reactive species. The knowledge gained through this report open up ideal synthesis routes for designing advanced functional heterostructures with engineered band structure and has important implications in solar energy based applications.

Germanane: a Low Effective Mass and High Bandgap 2-D Channel Material for Future FETs

We investigate the electronic properties of Germanane and analyze its importance as 2-D channel material in switching devices. Considering two types of morphologies, namely, chair and boat, we study the real band structure, the effective mass variation, and the complex band structure of unstrained Germanane by density-functional theory. The chair morphology turns out to be a more effective channel material for switching devices than the boat morphology. Furthermore, we study the effect of elastic strain, van der Waals force, and vertical electric field on these band structure properties. Due to its very low effective mass with relatively high-energy bandgap, in comparison with the other 2-D materials, Germanane appears to provide superior performance in switching device applications.

A Reactive Intermediate, Ni-5(C6H4N3)(6)(CO)(4)], in the Formation of Nonameric Clusters of Nickel, Ni-9(C6H4N3)(12)(CO)(6)] and Ni-9(C6H4N3)(12)(CO)(6)].2(C3H7NO)

Three new molecular compounds, Ni-5(bta)(6)(CO)(4)], I, Ni-9(bta)(12)(CO)(6)], II, Ni-9(bta)(12)(CO)(6)]. 2(C3H7NO), III, (bta = benzotriazole) were prepared employing solvothermal reactions. Of these, I have pentanuclear nickel, whereas II and III have nonanuclear nickel species. The structures are formed by the connectivity between the nickel and benzotriazole giving rise to the 5- and 9-membered nickel clusters. The structures are stabilised by extensive pi aEuro broken vertical bar pi and C-H... pi interactions. Compound II and III are solvotamorphs as they have the same 9-membered nickel clusters and have different solvent molecules. To the best of our knowledge, the compounds I-III represent the first examples of the same transition element existing in two distinct coordination environment in this class of compounds. The studies reveal that compound I is reactive and could be an intermediate in the preparation of II and III. Thermal studies indicate that the compounds are stable upto 350(a similar to)C and at higher temperatures (similar to 800(a similar to)C) the compounds decompose into NiO. Magnetic studies reveal that II is anti-ferromagnetic.

Pressure-Dependent Optical and Vibrational Properties of Mono layer Molybdenum Disulfide

Controlling the band gap by tuning the lattice structure through pressure engineering is a relatively new route for tailoring the optoelectronic properties of two-dimensional (2D) materials. Here, we investigate the electronic structure and lattice vibrational dynamics of the distorted monolayer 1T-MoS2 (1T') and the monolayer 2H-MoS2 via a diamond anvil cell (DAC) and density functional theory (DFT) calculations. The direct optical band gap of the monolayer 2H-MoS2 increases by 11.7% from 1.85 to 2.08 eV, which is the highest reported for a 2D transition metal dichalcogenide (TMD) material. DFT calculations reveal a subsequent decrease in the band gap with eventual metallization of the monolayer 2H-MoS2, an overall complex structureproperty relation due to the rich band structure of MoS2. Remarkably, the metastable 1T'-MoS2 metallic state remains invariant with pressure, with the J(2), A(1g), and E(2)g modes becoming dominant at high pressures. This substantial reversible tunability of the electronic and vibrational properties of the MoS2 family can be extended to other 2D TMDs. These results present an important advance toward controlling the band structure and optoelectronic properties of monolayer MoS2 via pressure, which has vital implications for enhanced device applications.

Self-assembled ZnO nanoparticles on ZnO microsheet: ultrafast synthesis and tunable photoluminescence properties

We report on the tunable photoluminescence characteristics of porous ZnO microsheets fabricated within 1-5 min of microwave irradiation in the presence of a capping agent such as citric acid, and mixture of citric acid with polyvinylpyrrolidone (PVP). The UV emission intensity reduces to 60% and visible emission increases tenfold when the molar concentration of citric acid is doubled. Further diminution of the intensity of UV emission (25%) is observed when PVP is mixed with citric acid. The addition of nitrogen donor ligands to the parent precursor leads to a red shift in the visible luminescence. The deep level emission covers the entire visible spectrum and gives an impression of white light emission from these ZnO samples. The detailed luminescence mechanism of our ZnO samples is described with the help of a band diagram constructed by using the theoretical models that describe the formation energy of the defect energy levels within the energy band structure. Oxygen vacancies play the key role in the variation of the green luminescence in the ZnO microsheets. Our research findings provide an insight that it is possible to retain the microstructure and simultaneously introduce defects into ZnO. The growth of the ZnO microsheets may be due to the self assembly of the fine sheets formed during the initial stage of nucleation.

Optoelectronic Properties of Graphene on Silicon Substrate: Effect of Defects in Graphene

Engineering of electronic energy band structure in graphene based nanostructures has several potential applications. Substrate induced bandgap opening in graphene results several optoelectronic properties due to the inter-band transitions. Various defects like structures, including Stone-Walls and higher-order defects are observed when a graphene sheet is exfoliated from graphite and in many other growth conditions. Existence of defect in graphene based nanostructures may cause changes in optoelectronic properties. Defect engineered graphene on silicon system are considered in this paper to study the tunability of optoelectronic properties. Graphene on silicon atomic system is equilibrated using molecular dynamics simulation scheme. Based on this study, we confirm the existence of a stable super-lattice. Density functional calculations are employed to determine the energy band structure for the super-lattice. Increase in the optical energy bandgap is observed with increasing of order of the complexity in the defect structure. Optical conductivity is computed as a function of incident electromagnetic energy which is also increasing with increase in the defect order. Tunability in optoelectronic properties will be useful in understanding graphene based design of photodetectors, photodiodes and tunnelling transistors.

The crystal structure of a lectin from Butea monosperma: Insight into its glycosylation and binding of ligands

Crystal structure of a lectin purified from Butea monosperma seeds was determined by Molecular Replacement method. Its primary structure was determined by Tandem Mass Spectroscopy and electron density maps from X-ray diffraction data. Its quaternary structure was tetrameric, formed of two monomers, alpha and beta, beta appearing as truncated alpha. The occurrence of two tetramers in the asymmetric unit of the crystal might be a consequence of asymmetric contacts due to difference in glycosylation and variable loops structures, to form an `octamer-structure'. The crystal structure showed binding pockets for gamma Abu, having a proposed role in plant defense, at the interface of canonical dimer-partners. Hemagglutination studies, enzyme kinetics, isothermal titration calorimetry and molecular dynamics showed that the lectin is specific to N-acetyl D-galactosamine, galactose and lactose in decreasing order, and alpha-amylase inhibitor. (C) 2014 Elsevier B.V. All rights reserved.

Theoretical Insights to Niobium-Doped Monolayer MoS2-Gold Contact

We report a first principles study of the electronic properties for a contact formed between Nb-doped monolayer MoS2 and gold for different doping concentrations. We first focus on the shift of energy levels in band structure and the density of states with respect to the Fermi level for a geometrically optimized 5 x 5 MoS2 supercell for both pristine and Nb-doped structures. The doping is achieved by substituting Mo atoms with Nb atoms at random positions. It is observed that for an experimentally reported sheet hole doping concentration of (rho(2D)) 1.8 x 10(14) cm(-2), the pristine MoS2 converts to degenerate p-type semiconductor. Next, we interface this supercell with six layers of < 111 > cleaved surface of gold to investigate the contact nature of MoS2-Au system. By careful examination of projected band structure, projected density of states, effective potential and charge density difference, we demonstrate that the Schottky barrier nature observed for pure MoS2-Au contact can be converted from n-type to p-type by efficient Nb doping.

Tetrahedrites as thermoelectric materials: an overview

Tetrahedrites are natural earth-abundant minerals consisting of environmentally-friendly elements of copper and sulphur. Recently, research has been focused on the natural and synthetic minerals of tetrahedrite materials for thermoelectric applications. The thermoelectric figure of merit zT of around unity at similar to 723 K for many doped and natural tetrahedrite materials in the past 2-3 years was determined and this value is comparable to conventional p-type TE materials. In this review, a brief history of tetrahedrite materials is followed by information about its crystal structure and chemical bonding, electronic band structure and transport properties. Different synthesis approaches have been summarized. Also, this review outlines the effect of different doping elements on the thermoelectric properties of tetrahedrite materials, and the natural mineral tetrahedrite that can be used as thermoelectric materials.

Weak-coupling superconductivity in a strongly correlated iron pnictide

Iron-based superconductors have been found to exhibit an intimate interplay of orbital, spin, and lattice degrees of freedom, dramatically affecting their low-energy electronic properties, including superconductivity. Albeit the precise pairing mechanism remains unidentified, several candidate interactions have been suggested to mediate the superconducting pairing, both in the orbital and in the spin channel. Here, we employ optical spectroscopy (OS), angle-resolved photoemission spectroscopy (ARPES), ab initio band-structure, and Eliashberg calculations to show that nearly optimally doped NaFe0.978Co0.022As exhibits some of the strongest orbitally selective electronic correlations in the family of iron pnictides. Unexpectedly, we find that the mass enhancement of itinerant charge carriers in the strongly correlated band is dramatically reduced near the Gamma point and attribute this effect to orbital mixing induced by pronounced spin-orbit coupling. Embracing the true band structure allows us to describe all low-energy electronic properties obtained in our experiments with remarkable consistency and demonstrate that superconductivity in this material is rather weak and mediated by spin fluctuations.

Lifshitz transition and modulation of electronic and transport properties of bilayer graphene by sliding and applied normal compressive strain

Using density functional theory (DFT) we investigate the changes in electronic and transport properties of graphene bilayer caused by sliding one of the layers. Change in stacking pattern breaks the lattice symmetry, which results in Lifshitz transition together with the modulation of the electronic structure. Going from AA to AB stacking by sliding along armchair direction leads to a drastic transition in electronic structure from linear to parabolic dispersion. Our transport calculations show a significant change in the overall transmission value for large sliding distances along zigzag direction. The increase in interlayer coupling with normal compressive strain increases the overlapping of conduction and valence band, which leads to further shift in the Dirac points and an enhancement in the Lifshitz transition. The ability to tune the topology of band structure by sliding and/or applying normal compressive strain will open doors for controlled tuning of many physical phenomenon such as Landau levels and quantum Hall effect in graphene. (C) 2015 Elsevier Ltd. All rights reserved.

Tunability of 1/f Noise at Multiple Dirac Cones in hBN Encapsulated Graphene Devices

The emergence of multiple Dirac cones in hexagonal boron nitride (hBN)-graphene heterostructures is particularly attractive because it offers potentially better landscape for higher and versatile transport properties than the primary Dirac cone. However, the transport coefficients of the cloned Dirac cones is yet not fully characterized and many open questions, including the evolution of charge dynamics and impurity scattering responsible for them, have remained unexplored. Noise measurements, having the potential to address these questions, have not been performed to date in dual-gated hBN graphene hBN devices. Here, we present the low frequency 1/f noise measurements at multiple Dirac cones in hBN encapsulated single and bilayer graphene in dual-gated geometry. Our results reveal that the low-frequency noise in graphene can be tuned by more than two-orders of magnitude by changing carrier concentration as well as by modifying the band structure in bilayer graphene. We find that the noise is surprisingly suppressed at the cloned Dirac cone compared to the primary Dirac cone in single layer graphene device, while it is strongly enhanced for the bilayer graphene with band gap opening. The results are explained with the calculation of dielectric function using tight-binding model. Our results also indicate that the 1/f noise indeed follows the Hooge's empirical formula in hBN-protected devices in dual-gated geometry. We also present for the first time the noise data in bipolar regime of a graphene device.