First Principle Investigation of Electronic, Transport, and Bulk Properties of Zinc-Blende Magnesium Sulfide

We have studied electronic, structural, and transport properties of zinc-blende magnesium sulfide (zb-MgS). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) method. Our computational method is able to reach the ground state of a material, as dictated by the second theorem of density functional theory (DFT). Consequently, our findings have the physical content of DFT and agree with available, corresponding experimental ones. The calculated band gap of zb-MgS, a direct gap equal to 4.43 eV, obtained at the experimental lattice constant of 5.620 Å, completely agrees with the experimental band gap of 4.45 ± 0.2 eV. We also report total (DOS) and partial (pDOS) densities of states, electron and hole effective masses, the equilibrium lattice constant, and the bulk modulus. The calculated pDOS also agree with the experiment for the description of the states at the top and the bottom of the valence and conduction bands, respectively.

Structural and luminescent characteristic of Sm3+ doped magnesium sulfide borate red phosphor for white LED

Polycrystalline compositions based on MgO, SO3 and B2O3 have both scientific and technological importance because of their useful applications. Doping with rare earth elements not only due to a rearrangement in the structure, but also to variation in the luminescence properties. Magnesium sulfide borate doped samarium oxide (MgSBO3:Sm3+) phosphors were prepared by solid state reaction and their structural and luminescence characteristic were studied and reported. IR and Raman spectral studies have been made to explore the presence of functional groups and various structural units in the prepared Polycrystalline. The formation of SO4, BO4, BO3, B-O-B and S-O-B structural units have been investigated. The emission and excitation properties were studied. And the results show that the emission and excitation spectra of these phosphors can be excited by ultraviolet (UV) 341, 370 and 409 nm light, and emit green, yellow and red light with intense peak at 601 nm, which are nicely in accordance with the widely applied near- UV LED chip. The emission intensities of these phosphors were increased with increases doping concentration. Therefore, these phosphors are the promising luminescent material towards white red LED applications.

Ab Initio Calculations of Structural, Electronic, and Mechanical Stability Properties of Magnesium Sulfide

The structural, electronic, and mechanical stability properties of magnesium sulfide in different phases are presented using the plane wave pseudopotential method within the generalized gradient approximation. Eight different phases such as rocksalt (B1), zincblende (B3), wurtzite (B4), nickel arsenide (B8), cesium chloride (B2), PH4I-type (B11), FeSi-type (B28), and MnP-type (B31) are considered in great detail. The calculated ground-state properties of these phases are consistent with available experimental and theoretical data. It is found that MgS in the B1 and B8 phases are indirect band gap materials, the B3, B4, B11, B28, and B31 phases are all direct gap materials, while the B2 phase displays the metallic character. The B1, B3, B4, B8, B28, and B31 phases are mechanically stable at ambient conditions, but the B2 and B11 phases are mechanically unstable under zero pressure and zero temperature