Abstract: This study deals with the structural and electronic properties of ternary PdMnGe Half-Heusler alloy using the full potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT) as implemented in the WIEN2k package, within the framework of generalized gradient approximation (GGA). Structural parameters, total and partial densities of states were also analyzed. The obtained result shows that the studied material is metallic in GGA treatment. The elastic constants (Cij) show that our compound is ductile, stiff and anisotropic.
Abstract: We present a theoretical investigation on the structural,
electronic properties and vibrational mode of nitrogen impurities
in ZnO. The atomic structures, formation and transition energies
and vibrational modes of (NO3)i interstitial or NO4 substituting
on an oxygen site ZnO were computed using ab initio total energy
methods. Based on Local density functional theory, our calculations
are in agreement with one interpretation of bound-excition
photoluminescence for N-doped ZnO. First-principles calculations
show that (NO3)i defects interstitial or NO4 substituting on an
Oxygen site in ZnO are important suitable impurity for p-type doping
in ZnO. However, many experimental efforts have not resulted in
reproducible p-type material with N2 and N2O doping. by means of
first-principle pseudo-potential calculation we find that the use of NO
or NO2 with O gas might help the experimental research to resolve
the challenge of achieving p-type ZnO.
Abstract: The fundamental issue in understanding the origin and
growth mechanism of nanomaterials, from a fundamental unit is a big
challenging problem to the scientists. Recently, an immense attention
is generated to the researchers for prediction of exceptionally stable
atomic cluster units as the building units for future smart materials.
The present study is a systematic investigation on the stability and
electronic properties of a series of bimetallic (semiconductor-alkaline
earth) clusters, viz., BxMg3 (x=1-5) is performed, in search for
exceptional and/ or unusual stable motifs. A very popular hybrid
exchange-correlation functional, B3LYP along with a higher basis
set, viz., 6-31+G[d,p] is employed for this purpose under the density
functional formalism. The magic stability among the concerned
clusters is explained using the jellium model. It is evident from the
present study that the magic stability of B4Mg3
cluster arises due to
the jellium shell closure.
Abstract: We investigated the structure and electronic properties
of the compound Mg1-xBixO with varying concentrations of 0, ¼, ½,
and ¾ x bismuth in the the cesium chloride (CsCl), zinc-blende
(ZnS), nickel arsenide (NiAs) NaCl (rock-salt) and WZ (wurtzite)
phases. We calculated. The calculations were performed using the
first-principles pseudo-potential method within the framework of spin
density functional theory (DFT).
Abstract: Using the first-principles full-potential linearized
augmented plane wave plus local orbital (FP-LAPW+lo) method
based on density functional theory (DFT), we have investigated the
electronic structure and magnetism of full Heusler alloys Co2ZrGe
and Co2NbB. These compounds are predicted to be half-metallic
ferromagnets (HMFs) with a total magnetic moment of 2.000 B per
formula unit, well consistent with the Slater-Pauling rule.
Calculations show that both the alloys have an indirect band gaps, in
the minority-spin channel of density of states (DOS), with values of
0.58 eV and 0.47 eV for Co2ZrGe and Co2NbB, respectively.
Analysis of the DOS and magnetic moments indicates that their
magnetism is mainly related to the d-d hybridization between the Co
and Zr (or Nb) atoms. The half-metallicity is found to be relatively
robust against volume changes. In addition, an atom inside molecule
AIM formalism and an electron localization function ELF were also
adopted to study the bonding properties of these compounds, building
a bridge between their electronic and bonding behavior.
As they have a good crystallographic compatibility with the lattice of
semiconductors used industrially and negative calculated cohesive
energies with considerable absolute values these two alloys could be
promising magnetic materials in the spintronic field.
Abstract: Gold nanoparticles (AuNPs) have gained increasing
interest in recent times. This is greatly due to their special features,
which include unusual optical and electronic properties, high stability
and biological compatibility, controllable morphology and size
dispersion, and easy surface functionalization. In typical synthesis,
AuNPs were produced by reduction of gold salt AuCl4 in an
appropriate solvent. A stabilizing agent was added to prevent the
particles from aggregating. The antibacterial activity of different
sizes of gold nanoparticles was investigated against Staphylococcus
aureus, Salmonella typhi and Pseudomonas pneumonia using the disk
diffusion method in a Müeller–Hinton Agar. The Au-NPs were
effective against all bacteria tested. That the Au-NPs were
successfully synthesized in suspension and were used to study the
antibacterial activity of the two medicinal plants against some
bacterial pathogens suggests that Au-NPs can be employed as an
effective bacteria inhibitor and may be an effective tool in medical
field. The study clearly showed that the Au-NPs exhibiting inhibition
towards the tested pathogenic bacteria in vitro could have the same
effects in vivo and thus may be useful in the medical field if well
researched into.
Abstract: In this paper, fabrication and study of electronic properties of Au/methyl-red/Ag surface type Schottky diode by current-voltage (I-V) method has been reported. The I-V characteristics of the Schottky diode showed the good rectifying behavior. The values of ideality factor n and barrier height b of Au/methyl-red/Ag Schottky diode were calculated from the semi-log I-V characteristics and by using the Cheung functions. From semi-log current-voltage characteristics the values of n and b were found 1.93 and 0.254 eV, respectively, while by using Cheung functions their values were calculated 1.89 and 0.26 eV, respectively. The effect of series resistance was also analyzed by Cheung functions. The series resistance RS values were determined from dV/d(lnI)–I and H(I)–I graphs and were found to be 1.1 k and 1.3 k, respectively.
Abstract: The supported Pd catalysts were analyzed by X-ray
diffraction and X-ray absorption spectroscopy in order to determine
their global and local structure. The average particle size of the
supported Pd catalysts was determined by X-ray diffraction method.
One of the main purposes of the present contribution is to focus on
understanding the specific role of the Pd particle size determined by
X-ray diffraction and that of the support oxide. Based on X-ray
absorption fine structure spectroscopy analysis we consider that the
whole local structure of the investigated samples are distorted
concerning the atomic number but the distances between atoms are
almost the same as for standard Pd sample. Due to the strong
modifications of the Pd cluster local structure, the metal-support
interface may influence the electronic properties of metal clusters
and thus their reactivity for absorption of the reactant molecules.
Abstract: We report the electronic structure and optical
properties of NdF3 compound. Our calculations are based on density
functional theory (DFT) using the full potential linearized augmented
plane wave (FPLAPW) method with the inclusion of spin orbit
coupling. We employed the local spin density approximation (LSDA)
and Coulomb-corrected local spin density approximation, known for
treating the highly correlated 4f electrons properly, is able to
reproduce the correct insulating ground state. We find that the
standard LSDA approach is incapable of correctly describing the
electronic properties of such materials since it positions the f-bands
incorrectly resulting in an incorrect metallic ground state. On the
other hand, LSDA + U approximation, known for treating the highly
correlated 4f electrons properly, is able to reproduce the correct
insulating ground state. Interestingly, however, we do not find any
significant differences in the optical properties calculated using
LSDA, and LSDA + U suggesting that the 4f electrons do not play a
decisive role in the optical properties of these compounds. The
reflectivity for NdF3 compound stays low till 7 eV which is
consistent with their large energy gaps. The calculated energy gaps
are in good agreement with experiments. Our calculated reflectivity
compares well with the experimental data and the results are analyzed
in the light of band to band transitions.
Abstract: In this work, we address theoretically the influence of red and white Gaussian noise for electronic energies and eigenstates of cylindrically shaped quantum dots. The stochastic effect can be imagined as resulting from crystal-growth statistical fluctuations in the quantum-dot material composition. In particular we obtain analytical expressions for the eigenvalue shifts and electronic envelope functions in the k . p formalism due to stochastic variations in the confining band-edge potential. It is shown that white noise in the band-edge potential leaves electronic properties almost unaffected while red noise may lead to changes in state energies and envelopefunction amplitudes of several percentages. In the latter case, the ensemble-averaged envelope function decays as a function of distance. It is also shown that, in a stochastic system, constant ensembleaveraged envelope functions are the only bounded solutions for the infinite quantum-wire problem and the energy spectrum is completely discrete. In other words, the infinite stochastic quantum wire behaves, ensemble-averaged, as an atom.
Abstract: A study concerning the photocatalytic decolourization
of Congo red (CR) dye, over artificial UV irradiation is presented.
Photocatalysts based on a commercial titanium dioxide (TiO2)
modified with transition metals (Ni, Cu and Zn) were used. The
dopage method used was wet impregnation. A TiO2 sample without
salt was subjected to the same hydrothermal treatment to be used as
reference. Congo red solutions to several pH conditions (natural and
basic) were used to evaluate photocatalytic performance of each
doped catalysts. Photodecolourization percentage was measured
spectrofotrometically after 3 h of treatment to 499 nm as response
variable. Kinetics investigations of photodegradation indicated that
reactions obey to Langmuir-Hinshelwood model and pseudo–first
order law. The rate constant studies of photocatalytic decolourization
reactions for Zn–TiO2 and Cu–TiO2 photocatalysts indicated that in
all cases the rate constant of the reaction was higher than that of TiO2
undoped. These results show that nature of the metal modifying the
TiO2 influence on the efficiency of the photocatalyst evaluated in
process. Ni does not present an additional effect compared with TiO2,
while Zn enhances the photoactivity due to its electronic properties.
Abstract: ZnO-SnO2 i.e. Zinc-Tin-Oxide (ZTO) thin films were
deposited on glass substrate with varying concentrations (ZnO:SnO2
- 100:0, 90:10, 70:30 and 50:50 wt.%) at room temperature by flash
evaporation technique. These deposited ZTO film were annealed at
450 0C in vacuum. These films were characterized to study the effect
of annealing on the structural, electrical, and optical properties.
Atomic force microscopy (AFM) and Scanning electron microscopy
(SEM) images manifest the surface morphology of these ZTO thin
films. The apparent growth of surface features revealed the formation
of nanostructure ZTO thin films. The small value of surface
roughness (root mean square RRMS) ensures the usefulness in
optical coatings. The sheet resistance was also found to be decreased
for both types of films with increasing concentration of SnO2. The
optical transmittance found to be decreased however blue shift has
been observed after annealing.
Abstract: Carbon nanotubes (CNTs) possess unique structural,
mechanical, thermal and electronic properties, and have been
proposed to be used for applications in many fields. However, to
reach the full potential of the CNTs, many problems still need to be
solved, including the development of an easy and effective
purification procedure, since synthesized CNTs contain impurities,
such as amorphous carbon, carbon nanoparticles and metal particles.
Different purification methods yield different CNT characteristics
and may be suitable for the production of different types of CNTs. In
this study, the effect of different purification chemicals on carbon
nanotube quality was investigated. CNTs were firstly synthesized by
chemical vapor deposition (CVD) of acetylene (C2H2) on a
magnesium oxide (MgO) powder impregnated with an iron nitrate
(Fe(NO3)3·9H2O) solution. The synthesis parameters were selected
as: the synthesis temperature of 800°C, the iron content in the
precursor of 5% and the synthesis time of 30 min. The liquid phase
oxidation method was applied for the purification of the synthesized
CNT materials. Three different acid chemicals (HNO3, H2SO4, and
HCl) were used in the removal of the metal catalysts from the
synthesized CNT material to investigate the possible effects of each
acid solution to the purification step. Purification experiments were
carried out at two different temperatures (75 and 120 °C), two
different acid concentrations (3 and 6 M) and for three different time
intervals (6, 8 and 15 h). A 30% H2O2 : 3M HCl (1:1 v%) solution
was also used in the purification step to remove both the metal
catalysts and the amorphous carbon. The purifications using this
solution were performed at the temperature of 75°C for 8 hours.
Purification efficiencies at different conditions were evaluated by
thermogravimetric analysis. Thermal and electrical properties of
CNTs were also determined. It was found that the obtained electrical
conductivity values for the carbon nanotubes were typical for organic
semiconductor materials and thermal stabilities were changed
depending on the purification chemicals.