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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 177
Bruncko, Jaroslav , Šutta, Pavol , Netrvalová, Marie , Michalka, Miroslav , Vincze, Andrej
Pulsed laser deposition of Ga doped ZnO films - Influence of deposition temperature and laser pulse frequency on structural, optical and electrical properties

The contribution deals with Ga doped ZnO films (deposited from a sintered target composed of 99.0 ZnO and 1.0wt % of Ga2O3) prepared by pulsed laser deposition (PLD). Experimentally were compared the deposition parameters influence on structural, optical and electrical properties. The v...

Abd, Ahmed N. , Habubi, Nadir Fadhil , Al-Jaary, Ali H. Reshak , Mansour, Hazim Louis
Enhancing the Electrical Properties of Porous Silicon Photodetector by Depositing MWCNTs

In the present work, multiwall carbon nanotubes (MWCNTs) layers dispersed in DMF and citric acid deposited by drop casting on porous silicon (PSi) photodetector have been prepared by electrochemical etching (ECE) process at 25 mA/cm(2) for 20 min. X-ray diffraction (XRD), atomic fo...

Huang, Hongwei , Chen, Feixu , Al-Jaary, Ali H. Reshak , Auluck, Sushil , Zhang, Yihe
Insight into crystal-structure dependent charge separation and photo-redox catalysis: A combined experimental and theretical study on Bi(IO3)3 and BiOIO3

Solar-driven conversion for CO2 reduction and oxygen activation reactions show huge potentials for energetic and environmental applications. However, the influence of crystal structure of a photocatalyst on its photocatalytic performance has been seldom investigated so far. Herein, to probe the r...

Al-Jaary, Ali H. Reshak
A novel photocatalytic water splitting solar-to-hydrogen energy conversion: Non-centro-symmetric borate CsZn2B3O7 photocatalyst

The photocatalytic performance of the novel borate CsZn2B3O7 is theoretically investigated by means of density functional theory. The calculation highlights that the packing of the BO3 structural unit is the main source for the large macroscopic photophysical properties in CsZn2B3O7 due to&#...

Al-Jaary, Ali H. Reshak
AA- and ABA-stacked carbon nitride (C3N4): novel photocatalytic water splitting solar-to-hydrogen energy conversion

We report the development of the C3N4 structure by integrating two different structures: (i) two identical layers as AAstacked C3N4 and (ii) intercalating one different layer between two identical layers as ABA stacked C3N4. This in turn endows C3N4 with significantly promoted charge&#x...

Al-Jaary, Ali H. Reshak
Chairlike and Boatlike Graphane: Active Photocatalytic Water Splitting Solar-to-Hydrogen Energy Conversion under UV Irradiation

Graphene sheets are zero gap semiconductors with exceptional properties. The zero gap of graphene renders the construction of graphene-based photocatalysts very difficult. To enhance and/or modify these properties, hydrogenated graphene, which is called graphane, is proposed.

Huang, Hongwei , Al-Jaary, Ali H. Reshak , Auluck, Sushil , Jin, Shifeng , Tian, Na , Guo, Yuxi , Zhang, Yihe
Visible-Light-Responsive Sillén-Structured Mixed-Cationic CdBiO2Br Nanosheets: Layer Structure Design Promoting Charge Separation and Oxygen Activation Reactions

Exploration for new layered-structured materials is of significance in multiple fields, e.g., catalysis, energy storage, and conversion, etc. In this work, we develop a visible-light-responsive Sillen-structured mixed-cationic layered catalyst CdBiO2Br based on the typical Sillen-structured BiOBr, and first...

Al-Jaary, Ali H. Reshak
Novel photocatalytic water splitting solar-tohydrogen energy conversion: CdLa2S4 and CdLa2Se4 ternary semiconductor compounds

Comprehensive ab initio calculations from first- to second-principles methods are performed to investigate the suitability of non-centro-symmetric CdLa2S4 and CdLa2Se4 to be used as active photocatalysts under visible light illumination. The calculations reveal the direct band gap nature of both ...

Mahiaoui, R. , Ouahrani, Tarik , Chikhaoui, Abdelaziz , Morales-García, Ángel , Al-Jaary, Ali H. Reshak
Electronic, bonding, linear, and nonlinear optical properties of Na(2)MGe(2)Q(6) (M = Cd, Zn, Hg; Q = S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 two metal-mixed chalcogenide compounds: Insights from an ab initio study

In this study, in order to understand the origins of the bonding, electronic, and optical properties of Na(2)MGe(2)Q(6) (M = Cd, Zn, Hg; Q = S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 compounds, we conducted first principles calculations within the density functional theory framework. We a...

Chen, Yibao , Molokeev, Maxim S. , Atuchin, Victor V. , Al-Jaary, Ali H. Reshak , Auluck, Sushil , Alahmed, Zeyad A. , Xia, Zhiguo
Synthesis, Crystal Structure, and Optical Gap of Two-Dimensional Halide Solid Solutions CsPb2 (Cl1-xBrx)(5)

Exploring new perovskite-related solid-state materials and the investigating composition-dependent structural and physical properties are highly important for advanced functional material development. Herein, we present the successful hydrothermal synthesis of tetragonal CsPb<INF>2</INF>Cl<INF>5</INF> and&#...

Jamal, Morteza , Al-Jaary, Ali H. Reshak
One- and two-dimensional search of an equation of state using a newly released 2DRoptimize package

New package called 2DRoptimize has been released for performing two-dimensional searches of the equation of state (EOS) for rhombohedral, tetragonal, and hexagonal compounds. The package is compatible and available with the WIEN2k package. The 2DRoptimize package performs a convenient volume and&...

Habubi, Nadir F. , Abd, Ahmed N. , Dawood, Mohammed O. , Al-Jaary, Ali H. Reshak
Fabrication and Characterization of a p-AgO/PSi/n-Si Heterojunction for Solar Cell Applications

A p-AgO/PSi/n-Si heterojunction was deposited by high vacuum thermal evaporation of silver subjected to thermal oxidation at 300 ◦C on porous silicon.

Khan, Saleem Ayaz , Azam, Sikander A.
Electronic structure and thermoelectric properties of PbS1- xTex (x=0, 0.25, 0.50, 0.75, 1.0) alloys: Ab initio study

We present electronic structure and thermoelectric behavior for the PbS1-xTex (x= 0, 0.25, 0.50, 0.75, 1.0) using all electron full potential linearized augmented plane wave (FPLAPW) method. The correct value of the band gap is achieved with fully relativistic calculation by employing s...

Irfan, Muhammad , Azam, Sikander A. , Hussain, Safdar S. , Khan, Saleem Ayaz , Zaheer, Ali , Kityk, Iwan V. , Muhammad, Shabbir , Al-Sehemi, Abdullah Ghodran M.
Specific features of structural, electronic, optical and elastic properties of the cubic calcium pyroniobate Ca2Nb2O7 crystals

Using first principles density functional theory (DFT) calculation, the structural, electronic, optical and elastic properties of cubic Ca2Nb2O7 pyrochlore oxide is studied by highly accurate full potential augmented plane wave method with GGA+U approximation. The calculated lattice parameter is in&#x...

Ahmad, Iftikhar , Khan, Shujaat Ali , Idrees, Muhammad , Haneef, Muhammad , Shahid, Ismail , Din, Haleem Ud , Khan, Saleem Ayaz , Amin, Bin
Influence of strain on specific features of MoX2 (X = S, Se, Te) monolayers

We employ the full-potential linearized augmented plane wave (FLAPW) method as implemented in the WIEN2k code for calculating structural, electronic, vibrational and photocatalytic properties of strained MoS2, MoSe2 and MoTe2 monolayers. Compressive strain of 1.5% for MoS2, 1% for MoSe2, and ...

Scholtz, Ľubomír , Šutta, Pavol , Calta, Pavel , Novák, Petr , Solanská, Michaela , Müllerová, Jarmila
Investigation of barium titanate thin films as simple antireflection coatings for solar cells

Barium titanate (BaTiO3, BTO) is a perovskite class material of remarkable dielectric, ferroelectric and ferromagnetic properties. Our previous studies on optical properties of BTO thin films proved high visible transmittance and sharp absorption edge at ~ 300 nm. Therefore the usage of ...

Keqi, Armela , Gehlmann, Mathias , Conti, Giuseppina , Nemšák, Slavomír , Rattanachata, Arunothai , Minár, Jan , Pluciński, Łukasz , Rault, Julien E. , Rueff, Jean Pascal , Scarpulla, Michael A. , Hategan, M. , Pálsson, Gunnar Karl , Conlon, Catherine S. , Eiteneer, D. , Saw, Alexander Y. , Gray, Alexander X. , Kobayashi, Keisuke , Ueda, Shigenori , Dubón, Oscar D. , Schneider, Claus Michael , Fadley, Charles S.
Electronic structure of the dilute magnetic semiconductor G a 1- x M n x P from hard x-ray photoelectron spectroscopy and angle-resolved photoemission

We have investigated the electronic structure of the dilute magnetic semiconductor (DMS) Ga0.98Mn0.02P and compared it to that of an undoped GaP reference sample, using hard x-ray photoelectron spectroscopy (HXPS) and hard x-ray angle-resolved photoemission spectroscopy (HARPES) at energies of ab...

Benea, Diana , Minár, Jan , Ebert, Hubert , Chioncel, Liviu
Magnetic Compton profiles of disordered Fe 0.5 Ni 0.5 and ordered FeNi alloys

WestudythemagneticComptonprofile(MCP)ofthedisorderedFe0.5Ni0.5 andoftheorderedFeNialloysand discusstheinterplaybetweenstructuraldisorderandelectroniccorrelations.Thecoherentpotentialapproximation is employed to model the substitutional disorder within the single-site approximation, while local electronic correlations are captured with the dynamical mean field theory. ...

Ketterl, A. S. , Otto, Sebastian , Bastian, M. , Andres, Beatrice , Gahl, Cornelius , Minár, Jan , Ebert, Hubert , Braun, Jürgen , Tereshchenko, Oleg Evgenievich , Kokh, Konstantin A. , Fauster, Thomas , Weinelt, Martin
Origin of spin-polarized photocurrents in the topological surface states of Bi2 Se3

For the generation of spin-polarized photocurrents in topological insulators, a coupling between photon angular momentum and electron spin is often assumed. Such a coupling seems to be supported by dichroism reported in E(ky)-intensity maps in photoemission. We show in three dimensional two-...

Battiato, Marco , Minár, Jan , Wang, Weimin , Ndiaye, W. , Richter, M. C. , Heckmann, Olivier , Mariot, Jean Michel , Parmigiani, Fulvio , Hricovíni, Karol , Cacho, Cephise M.
Distinctive picosecond spin polarization dynamics in bulk half metals

Femtosecond laser excitations in half-metal (HM) compounds are theoretically predicted to induce an exotic picosecond spin dynamics. Femtosecond spin dynamics experiments performed on Fe 3 O 4 by time- and spin-resolved photoelectron spectroscopy support our model. Furthermore, the spin polarization&#...

Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 177