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Kumar, Ashok

Publications and source records attributed to Kumar, Ashok.

At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electronic and mechanical properties of hybrid graphene/h-BN nanoribbons

The electronic and mechanical properties of one-dimensional super lattice which are composed of controlled domain size of graphene and h-BN nanoribbons with saturated and unsaturated edges are studied by means of the first-principles method. The results show that the studied zigzag- nanoribbons (Z-GBNNR) with unsaturated edges are half-metallic, while they transform into non-magnetic semiconductor on hydrogen passivations. On the other hand the band-gap of armchair-edges nanoribbons (A-GBNNR) get enhanced by the edges saturation. Furthermore, unsaturated edges A-GBNNR and saturated edges Z-GBNNR are found mechanically more stable. These results provide a fingerprint for their use in spintronics and electronics devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electronic and dielectric properties of vacancy clusters as quantum dot in silicane

First principal study of electronic and dielectric properties of a silicane nanostructure containing cluster of vacancies as quantum dot (QD) has been investigated within density functional theory (DFT). Electronic band structure and corresponding density of states show the decrease in band gap with increasing size of quantum dot. A band gap of 0.38 eV has been achieved for silicane containing 3QD. Electron energy loss spectra (EEL) function shows additional plasmonic features for QD containing silicane in visible region, which may have potential applications in optoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Stability and electronic properties of SiC nanowire adsorbed on MoS{sub 2} monolayer

Structural stability and electronic properties of silicon carbide (SiC) nano-wire on MoS{sub 2} monolayer are investigated within the framework of density functional theory (DFT). The preferred binding site for the SiC nano-wire is predicted to be hollow site of monolayer. In the electronic band structure the states in valence band near Fermi level are mainly due to nano-wire leading to reduction of band gap relative to monolayer. These results provide a platform for their applications in optoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Shape and edge dependent electronic and magnetic properties of silicene nano-flakes

We performed first-principle study of the geometric, electronic and magnetic properties of arm-chair and zigzag edge silicene nano-flakes of triangular and hexagonal shapes. Electronic properties of silicene nano-flakes show strong dependence on their edge structure and shape. The considered nanostructures shows energy gap ranging ∼ 0.4 – 1.0 eV. Zigzag edged triangular nano-flake is magnetic and semiconducting in nature with 4.0 µ{sub B} magnetic moment and ∼ 0.4 eV energy gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electronic, mechanical and dielectric properties of silicane under tensile strain

The electronic, mechanical and dielectric properties of fully hydrogenated silicene i.e. silicane in stable configuration are studied by means of density functional theory based calculations. The band gap of silicane monolayer can be flexibly reduced to zero when subjected to bi-axial tensile strain, leading to semi-conducting to metallic transition, whereas the static dielectric constant for in-plane polarization increases monotonically with increasing strain. Also the EEL function show the red shift in resonance peak with tensile strain. Our results offer useful insight for the application of silicane monolayer in nano-optical and electronics devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electronic and dielectric properties of MoS{sub 2}-MoX{sub 2} heterostructures

We present a comparative study of electronic and dielectric properties of MoS{sub 2}−MoX{sub 2} heteostructures (where X=S, Se, Te) within the framework of density functional theory (DFT). Electronic band structure, real and imaginary part of dielectric function, electron energy loss spectra and static dielectric constant have been calculated for each system and compared with one another. A systematic decrease/increase in band gap/static dielectric constant is observed as the X changes from S to Te. These results provide a physical basis for the potential applications of these heterostructures in optoelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Ferroelectric capped magnetization in multiferroic PZT/LSMO tunnel junctions

Self-poled ultra-thin ferroelectric PbZr{sub 0.52}Ti{sub 0.48}O{sub 3} (PZT) (5 and 7 nm) films have been grown by pulsed laser deposition technique on ferromagnetic La{sub 0.67}Sr{sub 0.33}MnO{sub 3} (LSMO) (30 nm) to check the effect of polar capping on magnetization for ferroelectric tunnel junction devices. PZT/LSMO heterostructures with thick polar PZT (7 nm) capping show nearly 100% enhancement in magnetization compared with thin polar PZT (5 nm) films, probably due to excess hole transfer from the ferroelectric to the ferromagnetic layers. Core-level x-ray photoelectron spectroscopy studies revealed the presence of larger Mn 3s exchange splitting and higher Mn{sup 3+}/Mn{sup 4+} ion ratio in the LSMO with 7 nm polar capping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Launching focused surface plasmon in circular metallic grating

The excitation of focused surface plasma wave (SPW) over a metal–vacuum interface embedded with circular surface grating is investigated theoretically. The normally impinged radiation imparts oscillatory velocity to free electrons that beats with the surface ripple to produce a nonlinear current, driving the SPW. As SPW propagates, it gets focused. The focused radiation has a maximum at the centre of grating and decreases beyond the centre due to diffraction. The amplitude of SPW is fixed for a given groove depth and increases rapidly around the resonance frequency. The intensity at the focus point depends on dimensions of the grating. It increases with the radiation frequency approaching the surface plasmon resonance. The scheme has potential applications for photonic devices and surface enhanced Raman scattering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Enhanced High- and Low-Temperature Performance of NOx Reduction Catalyst Materials

In this annual CRADA program report, we will briefly highlight results from our recent studies of the stability of candidate K-based high temperature NSR materials, and comparative studies of low temperature performance of SSZ-13 and SAPO-34 CHA catalysts; in particular, recent results comparing Fe- and Cu-based CHA materials.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2014

Single-walled carbon nanotubes based chemiresistive genosensor for label-free detection of human rheumatic heart disease

A specific and ultrasensitive, label free single-walled carbon nanotubes (SWNTs) based chemiresistive genosensor was fabricated for the early detection of Streptococcus pyogenes infection in human causing rheumatic heart disease. The mga gene of S. pyogenes specific 24 mer ssDNA probe was covalently immobilized on SWNT through a molecular bilinker, 1-pyrenemethylamine, using carbodiimide coupling reaction. The sensor was characterized by the current-voltage (I-V) characteristic curve and scanning electron microscopy. The sensing performance of the sensor was studied with respect to changes in conductance in SWNT channel based on hybridization of the target S. pyogenes single stranded genomic DNA (ssG-DNA) to its complementary 24 mer ssDNA probe. The sensor shows negligible response to non-complementary Staphylococcus aureus ssG-DNA, confirming the specificity of the sensor only with S. pyogenes. The genosensor exhibited a linear response to S. pyogenes G-DNA from 1 to1000 ng ml{sup −1} with a limit of detection of 0.16 ng ml{sup −1}.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

High thermoelectric figure of merit in nanocrystalline polyaniline at low temperatures

Thermoelectric coolers with figure of merit (ZT) close to unity at low temperatures are the need of the hour with new advances in high temperature superconductors, superconducting microelectronic circuits, quantum computers, and photonics. Here, we demonstrate that the conducting polymer polyaniline (Pani) doped with camphor sulfonic acid synthesized in semi-crystalline nanostructures, possesses a giant Seebeck effect at low temperatures. The resulting enormously large Seebeck coefficient (up to 0.6 V/K) combined with an intrinsically low electrical conductivity and thermal conductivity give rise to a ZT = 0.77 at 45 K and ZT = 2.17 at 17 K.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Ferroelectric polymer-ceramic composite thick films for energy storage applications

We have successfully fabricated large area free standing polyvinylidene fluoride -Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3} (PVDF-PZT) ferroelectric polymer-ceramic composite (wt% 80–20, respectively) thick films with an average diameter (d) ∼0.1 meter and thickness (t) ∼50 μm. Inclusion of PZT in PVDF matrix significantly enhanced dielectric constant (from 10 to 25 at 5 kHz) and energy storage capacity (from 11 to 14 J/cm{sup 3}, using polarization loops), respectively, and almost similar leakage current and mechanical strength. Microstructural analysis revealed the presence of α and β crystalline phases and homogeneous distribution of PZT crystals in PVDF matrix. It was also found that apart from the microcrystals, well defined naturally developed PZT nanocrystals were embedded in PVDF matrix. The observed energy density indicates immense potential in PVDF-PZT composites for possible applications as green energy and power density electronic elements.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Strain and electric field induced electronic properties of two-dimensional hybrid bilayers of transition-metal dichalcogenides

Tunability of the electronic properties of two-dimensional bilayer hetero structures of transition-metal dichalcogenides (i.e., MX{sub 2}-M′X′{sub 2} with (M, M′ = Mo, W; X, X′ = S, Se) is investigated. Application of both strain and electric field is found to modify the band gap and carrier effective mass in the hybrid bilayers considered. The calculated results based on density functional theory suggest that the tensile strain considerably changes the band gap of semiconducting bilayers; it makes the band gap to be indirect, and later initiates the semiconductor-to-metal transition. Application of the external electric fields, on the other hand, shows asymmetric variation in the band gap leading to the closure of the gap at about 0.5–1.0 V/Å. Tuning of the band gap and carrier effective mass in such a controlled manner makes the hybrid bilayers of transition metal dichalcogenides to be promising candidates for application in electronic devices at nanoscale.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Faceting oscillations in nano-ferroelectrics

We observe periodic faceting of 8-nm diameter ferroelectric disks on a 10 s time-scale when thin Pb(Zr{sub 0.52}Ti{sub 0.48})O{sub 3} film is exposed to constant high-resolution transmission electron microscopy beams. The oscillation is between circular disk geometry and sharply faceted hexagons. The behavior is analogous to that of spin structure and magnetic domain wall velocity oscillations in permalloy [Bisig et al., Nat. Commun. 4, 2328 (2013)], involving overshoot and de-pinning from defects [Amann et al., J. Rheol. 57, 149–175 (2013)].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Strain engineering of Dirac cones in graphyne

6,6,12-graphyne, one of the two-dimensional carbon allotropes with the rectangular lattice structure, has two kinds of non-equivalent anisotropic Dirac cones in the first Brillouin zone. We show that Dirac cones can be tuned independently by the uniaxial compressive strain applied to graphyne, which induces n-type and p-type self-doping effect, by shifting the energy of the Dirac cones in the opposite directions. On the other hand, application of the tensile strain results into a transition from gapless to finite gap system for the monolayer. For the AB-stacked bilayer, the results predict tunability of Dirac-cones by in-plane strains as well as the strain applied perpendicular to the plane. The group velocities of the Dirac cones show enhancement in the resistance anisotropy for bilayer relative to the case of monolayer. Such tunable and direction-dependent electronic properties predicted for 6,6,12-graphyne make it to be competitive for the next-generation electronic devices at nanoscale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Structural and electronic properties of free standing one-sided and two-sided hydrogenated silicene: A first principle study

We performed first-principle study of the structural and electronic properties of two-dimensional hydrogenated silicene for two configurations; one is hydrogenation along one side of silicene sheet and second is hydrogenation in both sides of silicene sheet. The one-side hydrogenated silicene is found stable at planar geometry while increased buckling of 0.725 Å is found for both-side hydrogenated silicene. The result shows that the hydrogenation occupy the extended π-bonding network of silicene, and thus it exhibits semi-conducting behaviour with a band gap of 1.77 eV and 2.19 eV for one-side hydrogenated silicene and both-side hydrogenated silicene respectively. However, both-side hydrogenated silicene of binding energy 4.56 eV is more stable than one-side hydrogenated silicene of binding energy 4.30 eV, but experimentally silicene is synthesized on substrates which interacts one side of silicene layer and only other side is available for H-atoms. Therefore, practically one-side hydrogenation is also important.

36 MATERIALS SCIENCE↗
DOE OSTI2014

First principle study of manganese doped cadmium sulphide sheet

First-principle electronic structure calculations for cadmium sulphide (CdS) sheet in hexagonal phase, with Manganese substitution and addition, as well as including the Cd defects, are investigated. The lattice constants calculated for CdS sheet agrees fairly well with results reported for thin films experimentally. The calculations of total spin density of states and partial density of states in different cases shows substantial magnetic dipole moments acquired by the sheet. A magnetic dipole moment 5.00612 μ{sub B} and band gap of the order 1 eV are found when cadmium atom is replaced by Manganese. The magnetism acquired by the sheet makes it functionally important candidate in many applications.

36 MATERIALS SCIENCE↗