Search results for " GAP"

Theoretical and Experimental Study of the Crystal Structures, Lattice Vibrations, and Band Structures of Monazite-Type PbCrO4, PbSeO4, SrCrO4, and Sr…

2015

The crystal structures, lattice vibrations, and electronic band structures of PbCrO4, PbSeO4, SrCrO4, and SrSeO4 were studied by ab initio calculations, Raman spectroscopy, X-ray diffraction, and optical-absorption measurements. Calculations properly describe the crystal structures of the four compounds, which are isomorphic to the monazite structure and were confirmed by X-ray diffraction. Information is also obtained on the Raman- and IR-active phonons, with all of the vibrational modes assigned. In addition, the band structures and electronic densities of states of the four compounds were determined. All are indirect-gap semiconductors. In particular, chromates are found to have band gap…

Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Studies of [{Cu(mepirizole)Br}2(μ-OH)(μ-pz)] (Mepirizole = 4-Methoxy-2-(5-methoxy-…

2003

A novel mu-pyrazolato-mu-hydroxo-dibridged copper(II) complex has been synthesized and structurally characterized: [(Cu(mepirizole)Br)2(mu-OH)(mu-pz)] (mepirizole=4-methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine; pz=pyrazolate). The title compound crystallizes in the monoclinic system, space group P2(1)/c, with a=15.618(2) A, b=15.369(3) A, c=16.071(3) A, and beta=112.250(1) degrees. The structure is built up of dinuclear [(Cu(mepirizole)Br)2(mu-OH)(mu-pz)] units with five-coordinated copper(II) ions (CuBrN3O chromophores) linked by mu2-OH and mu2-pyrazolato bridges that are well separated from each others. The intramolecular copper-copper distance is 3.378(3) A. Magnetic…

DFT studies on armchair (5, 5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attac…

2015

Abstract Density functional theory (DFT) studies on adsorption of several gaseous homo- and hetero-diatomic molecules (AB) including H2, O2, N2, NO and CO on external surface of H-capped pristine armchair (5, 5) single-walled carbon nanotube (SWCNT) were conducted. Structures of C70H10 and the corresponding C70H10–AB adducts were fully optimized at the B3LYP/6-311G* level of theory. Calculated HOMO/LUMO energy gaps (Eg), 13C NMR chemical shifts and IR/Raman parameters were analyzed and critically compared with available experimental data. Significant changes of carbon NMR atom chemical shifts (up to −100 ppm) and shielding anisotropies (up to −180 ppm) at sites of addition were observed. Fu…

Morphology and Band Structure of Orthorhombic PbS Nanoplatelets: An Indirect Band Gap Material

2021

PbS quantum dots and nanoplatelets (NPLs) are of enormous interest in the development of optoelectronic devices. However, some important aspects of their nature remain unclear. Recent studies have revealed that colloidal PbS NPLs may depart from the rock-salt crystal structure of bulk and form an orthorhombic (Pnma) modification instead. To gain insight into the implications of such a change over the optoelectronic properties, we have synthesized orthorhombic PbS NPLs and determined the lattice parameters by means of selected area electron diffraction measurements. We have then calculated the associated band structure using density functional theory with Perdew–Burke–Ernzerhof functional fo…

2021

During the early months of the COVID-19 pandemic, there was an unusually high submission rate of scholarly articles. Given that most academics were forced to work from home, the competing demands for familial duties may have penalized the scientific productivity of women. To test this hypothesis, we looked at submitted manuscripts and peer review activities for all Elsevier journals between February and May 2018-2020, including data on over 5 million authors and referees. Results showed that during the first wave of the pandemic, women submitted proportionally fewer manuscripts than men. This deficit was especially pronounced among more junior cohorts of women academics. The rate of the pee…

An ab initio study of the polytypism in InP

2016

AbstractThe existence of polytypism in semiconductor nanostructures gives rise to the appearance of stacking faults which many times can be treated as quantum wells. In some cases, despite of a careful growth, the polytypism can be hardly avoided. In this work, we perform an ab initio study of zincblende stacking faults in a wurtzite InP system, using the supercell approach and taking the limit of low density of narrow stacking faults regions. Our results confirm the type II band alignment between the phases, producing a reliable qualitative description of the band gap evolution along the growth axis. These results show an spacial asymmetry in the zincblende quantum wells, that is expected …

Low-temperature exciton absorption in InSe under pressure.

1992

We have investigated the effect of pressure on the lowest direct band-edge exciton of the layered semiconductor InSe by optical-absorption measurements at 10 K and for pressures up to 4 GPa. The Elliott-Toyozawa formalism is used to analyze the line shape of the exciton absorption spectra. In this way we determine the pressure dependence of the lowest direct band gap, the exciton binding energy, and the exciton linewidth. The band gap exhibits a pronounced nonlinear shift with pressure, which is a consequence of the strong anisotropy of intralayer and interlayer bonding. The exciton binding energy decreases with pressure, mainly due to the large increase of the low-frequency dielectric cons…

Extrathoracic Lengthening (Kimura Technique)

2021

Treatment of congenital long gap esophageal atresia is extremely challenging. Cases are rare, variable, and oftentimes complex. Possible treatment options include delayed primary repair after initial gastrostomy, gastric transposition, intestinal interpositions, traction procedures, myotomy, and gastric tube techniques. Treatment strategies often consist of variations and combinations of different approaches.

Mass measurements towards doubly magic Ni-78 : Hydrodynamics versus nuclear mass contribution in core-collapse supernovae

2022

International audience; We report the first high-precision mass measurements of the neutron-rich nuclei 74,75Ni and the clearly identified ground state of 76Cu, along with a more precise mass-excess value of 78Cu, performed with the double Penning trap JYFLTRAP at the Ion Guide Isotope Separator On-Line (IGISOL) facility. These new results lead to a quantitative estimation of the quenching for the N=50 neutron shell gap. The impact of this shell quenching on core-collapse supernova dynamics is specifically tested using a dedicated statistical equilibrium approach that allows a variation of the mass model independent of the other microphysical inputs. We conclude that the impact of nuclear m…

A new CdTe/ZnO columnar composite film for Eta-solar cells

2002

Abstract First results of CdTe deposition on ZnO films consisting of free standing single crystalline columns of several micrometers height and ∼100– 200 nm diameter are presented. The ZnO films have been obtained by electrochemical deposition on conductive glass. Morphology, structural and optical properties of the nanostructured columnar CdTe/ZnO composite films have been studied. The cadmium telluride ( 40 nm thick) deposited by vapor-phase epitaxy under dynamical vacuum is lining the ZnO columns as a continuous smooth thin film with conformal coverage. The polycrystalline CdTe layer is a mixture of cubic and hexagonal phases and is semiconductor with a direct band gap optical transition…