This contribution aims to investigate volume-dependent thermal and mechanical properties of the two most studied phases of molybdenum nitride (c-MoN and h-MoN) by means of the quasi-harmonic approximation approach (QHA) via first-principles calculations up to their melting point and a pressure of 12 GPa. Lattice constants, band gaps, and bulk modulus at 0 K match corresponding experimental measurements well. Calculated Bader’s charges indicate that Mo–N bonds exhibit a more ionic nature in the cubic MoN phase. Based on estimated Gibbs free energies, the cubic phase presents thermodynamic stability higher than that detected for hexagonl, with no phase transition observed in the selected T–P conditions as detected experimentally. The elastic stiffness coefficients of MoN in hexagonal structure revealed that it is stable elastically; in contrast to the cubic structure. The temperature dependence on the bulk modulus is more profound on the dense cubic phase than on the hexagonal phase. Overall, the two considered structures of molybdenum nitride display very minimal harmonic effects, evidenced by the slight variation of thermal and mechanical properties with the increase of pressure and temperature. The optical conductivity of both phases near a zero photon energy coincides well with their metallic character inferred by their corresponding DOS curves. It is expected that the thermo-elastic properties of saturated molybdenum nitrides reported in this study will aid in the continuous pursuit to enhance their catalytic and mechanical utilizations.
Ultraviolet photodetectors have been widely utilized in several applications, such as advanced communication, ozone sensing, air purification, flame detection, etc. Gallium nitride and its compound semiconductors have been promising candidates in photodetection applications. Unlike polar gallium nitride-based optoelectronics, non-polar gallium nitride-based optoelectronics have gained huge attention due to the piezoelectric and spontaneous polarization effect–induced quantum confined-stark effect being eliminated. In turn, non-polar gallium nitride-based photodetectors portray higher efficiency and faster response compared to the polar growth direction. To date, however, a systematic literature review of non-polar gallium nitride-
... Show MoreThe cross section evaluation for (α,n) reaction was calculated according to the available International Atomic Energy Agency (IAEA) and other experimental published data . These cross section are the most recent data , while the well known international libraries like ENDF , JENDL , JEFF , etc. We considered an energy range from threshold to 25 M eV in interval (1 MeV). The average weighted cross sections for all available experimental and theoretical(JENDL) data and for all the considered isotopes was calculated . The cross section of the element is then calculated according to the cross sections of the isotopes of that element taking into account their abundance . A mathematical representative equation for each of the element
... Show MoreThe cross section evaluation for (α,n) reaction was calculated according to the available International Atomic Energy Agency (IAEA) and other experimental published data . These cross section are the most recent data , while the well known international libraries like ENDF , JENDL , JEFF , etc. We considered an energy range from threshold to 25 MeV in interval (1 MeV). The average weighted cross sections for all available experimental and theoretical(JENDL) data and for all the considered isotopes was calculated . The cross section of the element is then calculated according to the cross sections of the isotopes of that element taking into account their abundance . A mathematical representative equation for eac
... Show MoreStructural and optical properties of CdO and CdO0.99Cu0.01 thin
films were prepared in this work. Cadmium Oxide (CdO) and
CdO0.99Cu0.01semiconducting films are deposited on glass substrates
by using pulsed laser deposition method (PLD) using SHG with Qswitched
Nd:YAG pulsed laser operation at 1064nm in 6x10-2 mbar
vacuum condition and frequency 6 Hz. CdO and CdO0.99Cu0.01 thin
films annealed at 550 C̊ for 12 min. The crystalline structure was
studied by X-ray diffraction (XRD) method and atomic force
microscope (AFM). It shows that the films are polycrystalline.
Optical properties of thin films were analyzed. The direct band gap
energy of CdO and CdO0.99Cu0.01 thin films were determined from
(αhυ)1/2 v
Silver sulfide and the thin films Ag2Se0.8Te0.2 and Ag2Se0.8S0.2 created by the thermal evaporation process on glass with a thickness of 350 nm were examined for their structural and optical properties. These films were made at a temperature of 300 K. According to the X-ray diffraction investigation, the films are polycrystalline and have an initial orthorhombic phase. Using X-ray diffraction research, the crystallization orientations of Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2 (23.304, 49.91) were discovered (XRD). As (Ag2Se and Ag2Se0.8Te0.2 & Ag2Se0.8S0.2) absorption coefficient fell from (470-774) nm, the optical band gap increased (2.15 & 2 & 2.25eV). For instance, the characteristics of thin films made of Ag2Se0.8Te0.2 and Ag2Se0.8S0.2
... Show MoreLow cost Co-Precipitation method was used for Preparation of novel nickel oxide (NiO) nano particle thin films with Simple, with two different PH values 6, 12 and its effect on structural and optical properties as an active optical filter. Experimental results of structural properties X-ray diffraction (XRD) showed that both Nickel oxide nanoparticles with (PH=6 and 12) have polycrystalline structure smaller average particle size about 8.5 nm for PH=6 in comparison with PH=12. Morphological studies using Scanning electron microscopy (SEM) and atomic force microscope (AFM) show uniform nano rod distribution for PH=6 with smaller average diameter, average roughness as compared with NiO with
... Show MoreThe ground state proton, neutron and matter densities and
corresponding root mean square radii of unstable proton-rich 17Ne
and 27P exotic nuclei are studied via the framework of the twofrequency
shell model. The single particle harmonic oscillator wave
functions are used in this model with two different oscillator size
parameters core b and halo , b the former for the core (inner) orbits
whereas the latter for the halo (outer) orbits. Shell model calculations
for core nucleons and for outer (halo) nucleons in exotic nuclei are
performed individually via the computer code OXBASH. Halo
structure of 17Ne and 27P nuclei is confirmed. It is found that the
structure of 17Ne and 27P nuclei have 2
5 / 2 (1d ) an
The ground state proton, neutron and matter densities andcorresponding root mean square radii of unstable proton-rich 17Neand 27P exotic nuclei are studied via the framework of the twofrequencyshell model. The single particle harmonic oscillator wavefunctions are used in this model with two different oscillator sizeparameters core b and halo , b the former for the core (inner) orbitswhereas the latter for the halo (outer) orbits. Shell model calculationsfor core nucleons and for outer (halo) nucleons in exotic nuclei areperformed individually via the computer code OXBASH. Halostructure of 17Ne and 27P nuclei is confirmed. It is found that thestructure of 17Ne and 27P nuclei have 25 / 2 (1d ) and 1/ 2 2s -dominantconfigurations, resp
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