Intersubband transitions in In_xAl_(1-x)N/In_yGa_(1-y)N quantum well operating at 1.55 μm

In this paper, we theoretically study the effects of doping concentration NDand an external electric field on the intersubband transitions in InxAl(1-x)N/InyGa(1-y)N single quantum well by solving the Schr¨odinger and Poisson equations self-consistently. Obtained results including transition energies, the band structure, and the optical absorption have been discussed. The lowest three intersubband transitions(E2- E1),(E3- E1), and(E3- E2) are calculated as functions of doping concentration ND. By increasing the doping concentration ND, the depletion effect can be reduced, and the ionized electrons will compensate the internal electric field which results from the spontaneous polarization. Our results show that an optimum concentration NDexists for which the transition 0.8 eV(1.55 μm) is carried out. Finally, the dependence of the optical absorption α13(ω) on the external electric field and doping concentration is studied. The maximum of the optical absorption can be red-shifted or blue-shifted through varying the doping concentration and the external electric field. The obtained results can be used for designing optical fiber telecommunications operating at 1.55 μm.     

Intersubband transitions in InxAl（l-x）N/InyGa（l-y）N quantum well operating at 1.55 μm

In this paper, we theoretically study the effects of doping concentration ND and an external electric field on the intersubband transitions in InxAl（l-x）N/InyGa（l-y）N single quantum well by solving the Schrodinger and Poisson equations self-consistently. Obtained results including transition energies, the band structure, and the optical absorption have been discussed. The lowest three intersubband transitions （E2 -El）, （E3 -El）, and （E3 -E2） are calculated as functions of doping concentration ND. By increasing the doping concentration ND, the depletion effect can be reduced, and the ionized electrons will compensate the internal electric field which results from the spontaneous polarization. Our results show that an optimum concentration ND exists for which the transition 0.8 eV （1.55 μm） is carried out. Finally, the dependence of the optical absorption α13（ω） on the external electric field and doping concentration is studied. The maximum of the optical absorption can be red-shifted or blue-shifted through varying the doping concentration and the external electric field. The obtained results can be used for designing optical fiber telecommunications operating at 1.55 μm.     

Synthesis,characterization and optical properties of ZnO nanoparticles with controlled size and morphology

Zinc oxide monodispersed nanoparticles were synthesized using a modified polyol process without any requirement to use a catalyst or calcination step at high temperature. The morphology and the size of the resulting oxide particles were adjusted by using several synthesis parameters (temperature, alkaline ratio, hydrolysis ratio, etc.). The increasing of the alkaline ratio results in a great change of the elaborated particles morphology that evolved from irregular and anisotropic forms (conical, nanorod-like and elliptical) to spherical one. A growth mechanism of these particles was proposed on the basis of zincite crystal structure and the morphology evolution as a function of the synthesis parameters. The photoluminescence spectra show UV-excitonic and visible emission bands. The strongest intensity of the visible emission was observed in nanorod-like particles, which implies an increased fraction of oxygen vacancies in this sample. The rod-like particles with 1 μm length show the dominant UV-emission, which evidences their improved stoichiometry.     

Infrared and polarized Raman spectra of a noncentrosymmetric compound "sodium samarium fluorosilicate" NaSmSiO4.0.25NaF

Chemical preparation, infrared and Raman spectra of sodium samarium fluorosilicate, NaSmSiO(4).0.25NaF are presented. The spectra are analyzed with regard to the symmetry, and the numbers of the SiO(4)(4-) internal vibrational modes observed in the Raman and infrared spectra are consistent with the predictions.     

Hydrothermal Synthesis,Crystal Structures and Characterization of Two Hydrogen Phosphates Templated by 4-Amino-2,2,6,6-tetramethylpiperidine

Abstract

Chemical preparations, crystal structures, thermal analyses, and IR spectroscopic studies are given for two new hydrogen phosphates templated by 4-amino-2,2,6,6-tetramethylpiperidine: (C₉H₂₂N₂)₂·(H₂PO₄)·(HPO₄)·(F)·H₂O (I) and (C₉H₂₂N₂)·(H₂PO₄)₂(II). The structures are determined by single crystal X-ray diffraction. Both compounds crystallize in the P2₁/c (N°14) monoclinic space group with the unit cell parameters: a = 14.856 (1) Å, b = 14.092 (2) Å, c = 14.7166 (9) Å, β = 118.434 (7)°, V = 2709.2 (4) Å ³, and Z = 4 for (I) and a = 9.803 (2) Å, c = 0.466 (2) Å, c = 15.640 (8) Å, β = 94.990 (4), V = 1598.68 (7) ų, and Z = 4 for (II).

The structure of I, refined to R = 0.042 and R_w = 0.067 for 6009 reflections (I ≥ 2σ (I)), exhibits infinite inorganic chains _∞((H₂PO₄)·(HPO₄)·(F)·H₂O)^4? linked together through weak hydrogen bonds to form layers onto which the diprotonated [C₉H₂₂N₂]^{2 +} amine molecules are anchored.

The structure of II, refined to R = 0.060 and R_w = 0.086 for 1435 reflections (I ≥ 2σ (I)), consists of _∞(H₂PO₄)^? (100) layers between which [C₉H₂₂N₂]²⁺ cations are inserted. A network of hydrogen bonds connects the different components. IR spectra of I and II show the characteristic bands of amine groups and phosphate anions.     

Targeted DNP for biomolecular solid-state NMR

High-field dynamic nuclear polarization is revolutionizing the scope of solid-state NMR with new applications in surface chemistry, materials science and structural biology. In this perspective article, we focus on a specific DNP approach, called targeted DNP, in which the paramagnets introduced to polarize are not uniformly distributed in the sample but site-specifically located on the biomolecular system. After reviewing the various targeting strategies reported to date, including a bio-orthogonal chemistry-based approach, we discuss the potential of targeted DNP to improve the overall NMR sensitivity while avoiding the use of glass-forming DNP matrix. This is especially relevant to the study of diluted biomolecular systems such as, for instance, membrane proteins within their lipidic environment. We also discuss routes towards extracting structural information from paramagnetic relaxation enhancement (PRE) induced by targeted DNP at cryogenic temperature, and the possibility to recover site-specific information in the vicinity of the paramagnetic moieties using high-resolution selective DNP spectra. Finally, we review the potential of targeted DNP for in-cell NMR studies and how it can be used to extract a given protein NMR signal from a complex cellular background.

In targeted DNP, localization of polarizing agent at specific sites leads to new NMR approaches to improve sensitivity, background suppression for in-cell NMR, access to long-range constraints, and selective observation of binding sites.     

Hydrothermal Synthesis,Crystal Structure,and Characterization of a Two-Dimensional Open-Framework Zinc Phosphate Templated by Hexylamine: [C6H16N]·[Zn(HPO4)Cl]

The title compound has been synthesized under mild hydrothermal conditions (autogenous pressure, 368 K, 24 h). It crystallizes in the P2 ₁ /c (N°14) space group with a = 15.9323(4) Å b = 9.6203(1)Å c = 8.8024(2)Å β = 103.828(2)°; V = 1310,07(5) Å ³ ; and Z = 4. Its structure, determined from X-ray single-crystal data (1266 reflexions with I > 2σ (I), R = 7.4%, Rw = 20.6%), consists of inorganic [Zn(HPO ₄ )Cl]^? sheets lying parallel to the (100) plane between which are located the protonated organic molecules. The infrared spectroscopy and the thermogravimetric analysis are reported.     

Higher temperature order–disorder transition,electrical and optical properties of [N(C2H5)4]2Pd2Cl6 compound

[N(C₂H₅)₄]₂Pd₂Cl₆ hybrid compound with semiconducting character was synthetized and characterized by X-ray diffraction, the thermal, optical and electrical properties. X-ray diffraction indicates that the compound crystallize at room temperature in the orthorhombic system and (Immm) space group. Two endothermic peaks at, 343 K and 440 K were observed in the DSC measurements corresponding to the evaporation of water molecules and order-disorder transition, respectively. The optical band gap (E_g = 4.34 eV) was deduced by the Tauc relation. The electrical properties was studied using the impedance spectroscopy in the frequency range of 0.1 Hz to 1 MHz and over the temperature range of 270 K to 480 K. The analysis of Nyquist plots revealed the presence of grains, grain boundaries and the electrode effects. The equivalent circuit was determined. The Ac conductivity was analyzed by the Jonsher low and the conduction mechanism was deduced based in the Elliot theory and indicate that the correlated barrier hopping model (CBH) was described the two regions II and IV and the overlapping polaron model (OLPT) the right model described the conduction in the regions I and III.     

Thermal stability,low gap energy and high Temperature order–disorder Phase Transition in Hybrid Material: [N (CH3)4]2PdCl4

The crystal compound [N (CH₃)₄]₂PdCl₄ was crystallized in the orthogonal system and the space group is P4/mmm and the refined unit cell parameters are a = b = 8.831 Å, c = 11.415 Å. The structure, vibrational spectra and optical properties have been investigated. DSC studies indicate the presence of two phase transitions at higher temperature which confirm the thermal stability of the palladium-based compound. These transitions have been studied by Raman scattering on single crystals as a function of temperature which confirmed their nature. The assignment of the observed bands is discussed based in the theoretical calculated frequencies by the density functional theory (DFT) method using B3LYP/LanL2DZ basis in the GAUSSIAN-09 package of programs. The optical properties in the UV–visible region have been deduced and the energy gap has been determined which is equal to 3.11 eV.     

Piezoelectric polarization and quantum size effects on the vertical transport in AlGaN/GaN resonant tunneling diodes

In this work,the electronic properties of resonant tunneling diodes(RTDs) based on GaN-AlxGa(1-x)N double barriers are investigated by using the non-equilibrium Green functions formalism(NEG).These materials each present a wide conduction band discontinuity and a strong internal piezoelectric field,which greatly affect the electronic transport properties.The electronic density,the transmission coefficient,and the current–voltage characteristics are computed with considering the spontaneous and piezoelectric polarizations.The influence of the quantum size on the transmission coefficient is analyzed by varying GaN quantum well thickness,Al_xGa_(1-x)N width,and the aluminum concentration x_(Al).The results show that the transmission coefficient more strongly depends on the thickness of the quantum well than the barrier;it exhibits a series of resonant peaks and valleys as the quantum well width increases.In addition,it is found that the negative differential resistance(NDR) in the current–voltage(I–V) characteristic strongly depends on aluminum concentration xAl.It is shown that the peak-to-valley ratio(PVR) increases with xAlvalue decreasing.These findings open the door for developing vertical transport nitrides-based ISB devices such as THz lasers and detectors.