2024-12

Semiconductor Physics, Quantum Electronics & Optoelectronics (القضية : 4) (الحجم : 27)

Pseudopotentials and density functional theory (DFT) implemented in the ABINIT code were used to study the properties of the GaSb cubic alloy zinc-blende structure. Both the local density approximation and the generalized gradient approximation were used for the exchange-correlation (XC) potential calculation. The calculated lattice parameter aligns well with available experimental and theoretical results. Elastic constants, Young’s modulus, shear modulus, and anisotropy factor were determined, and the pressure dependence of elastic constants was investigated. Band gaps were initially calculated but showed discrepancies with experimental values due to the known band gap problem of DFT. To enhance accuracy, the Green function and screened Coulomb interaction approximation were introduced. The impact of thermal effects on compound properties was investigated using the quasi-harmonic Debye model, presenting variations in volume, heat capacities, thermal expansion coefficient, and Debye temperature concerning pressure and temperature.

2024-07

Indian Journal of Physics (القضية : 11) (الحجم : 98)

In this study, the structural, electronic and optical properties of the tetragonal-phase of the free-lead mixed halides perovskites RbGeI2Cl and RbGeBr2Cl are investigated. These materials have raised an interest due to their enhanced electronic and optical properties, demonstrated by high charge carrier mobility and adjustable band gap. The calculations employed ab-initio methods, predominantly based on the density functional theory (DFT), the exchange– correlation functional is processed with the generalized gradient approximation (GGA) approach which uses a ‘flavour’ of the Perdew Burke Ernzerhof (PBE). The DFT framework allows to study the structural parameters, band structure, and density of states (DOS). The calculations of the band structure show that RbGeI2Cl and RbGeBr2Cl have a direct band gap. In addition, the dielectric function and absorption coefficient as part of the investigation into the optical properties of these perovskites are calculated. The obtained results suggest that the two studied mixed halide perovskites have the capability to absorb electromagnetic radiation outside the visible spectrum, making them a promising candidate for potential uses in optoelectronic applications within the ultraviolet (UV) range.

2022-12

Ukrainian Journal of Physical Optics (القضية : 1) (الحجم : 23)

Inorganic halide-based perovskites are of great interest as materials for photo-voltaic and optoelectronic devices. Here we present a first-principles study of the structural, electronic, elastic and optical properties of alkali-metal lead iodides MPbI3 (M = Li, Na, K), with the emphasis on the role of their first cation M. In particular, this work is the first investigation of the elastic and optical properties of MPbI3 (M = Na, K). Our results show that the first cation has insignificant effect on the properties mentioned above, although there is some increase in the lattice constant when we pass from Li to Na. The energy band gap values calculated for our perovskites in a generalized gradient approximation agree with the available theoretical data but not with the experimental results. A better agreement with the experiment can be achieved with the approaches of Green’s function and screened Coulomb interaction approximation. We demonstrate that our compounds have a direct band gap. The optical properties of MPbI3 are calculated using a density-functional perturbation theory. Our data shows that MPbI3 (M = Na, K) have a weak response to electromagnetic radiation at high photon energies and a strong response at low energies.

2016-06

International Journal of Astronomy (القضية : 2169) (الحجم : 5)

Craters occur when an objects like Asteroids, Comets and Meteorites hits onto the surfaces of Moon and Planets and their impact has became a major geological process. The objective of the project is to investigate how the size of a Meteorite and Asteroid on the Moon and Planets is related to the size of impact crater. We started with a two round stone of different mass and size covered slightly with a layer of a viscous mud fluid as a fragmentation were dropped at variable height onto the flour. However, we have used a layer of sprinkles as a mineral diversity of the surface impacted. We have measured the diameter, depth and the Ejecta distance of the crater each time, there were three trails for each stone drop height. The results shows that, the crater diameter and the crater depth increased as the height and mass of the ball drop increased in addition of increasing Ejecta distance. .