Mohammad Alam Saeed

Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III–V arsenides

Exchange correlation (XC) energy functionals play a vital role in the efficiency of density functional theory (DFT) calculations, more soundly in the calculation of fundamental electronic energy bandgap. In the present DFT study of III-arsenides, we investigate the implications of XC-energy functional and corresponding potential on the structural, electronic and optical properties of XAs (X = B, Al, Ga, In). Firstly we report and discuss the optimized structural lattice parameters and the band gap calculations performed within different non-local XC functionals as implemented in the DFT-packages: WIEN2k, CASTEP and SIESTA. These packages are representative of the available code in ab initio studies. We employed the LDA, GGA-PBE, GGA-WC and mBJ-LDA using WIEN2k. In CASTEP, we employed the hybrid functional, sX-LDA. Furthermore LDA, GGA-PBE and meta-GGA were employed using SIESTA code. Our results point to GGA-WC as a more appropriate approximation for the calculations of structural parameters. However our electronic bandstructure calculations at the level of mBJ-LDA potential show considerable improvements over the other XC functionals, even the sX-LDA hybrid functional. We report also the optical properties within mBJ potential, which show a nice agreement with the experimental measurements in addition to other theoretical results.

An Improved Study of Electronic Band Structure and Optical Parameters of X-Phosphides (X=B, Al, Ga, In) by Modified Becke—Johnson Potential

We report the electronic band structure and optical parameters of X-Phosphides (X=B, Al, Ga, In) by first-principles technique based on a new approximation known as modified Becke—Johnson (mBJ). This potential is considered more accurate in elaborating excited states properties of insulators and semiconductors as compared to LDA and GGA. The present calculated band gaps values of BP, AlP, GaP, and InP are 1.867 eV, 2.268 eV, 2.090 eV, and 1.377 eV respectively, which are in close agreement to the experimental results. The band gap values trend in this study is as: Eg(mBJ-GGA/LDA) > Eg(GGA) > Eg(LDA). Optical parametric quantities (dielectric constant, refractive index, reflectivity and optical conductivity) which based on the band structure are also presented and discussed. BP, AlP, GaP, and InP have strong absorption in between the energy range 4–9 eV, 4–7 eV, 3–7 eV, and 2–7 eV respectively. Static dielectric constant, static refractive index and coefficient of reflectivity at zero frequency, within mBJ-GGA, are also calculated. BP, AlP, GaP, and InP show significant optical conductivity in the range 5.2–10 eV, 4.3–8 eV, 3.5–7.2 eV, and 3.2–8 eV respectively. The present study endorses that the said compounds can be used in opto-electronic applications, for different energy ranges.

Thermoluminescence properties of the Cu-doped lithium potassium borate glass

Characteristics of lithium potassium borate glasses with various copper concentrations are reported. The glasses were prepared by the melt quenching method and irradiated with photons to doses in the 0.5-4.0 Gy range. Glowing curves, dose response curves, reproducibility of the response, dose threshold, thermal fading and optical bleaching were studied.

Electronic band structure and optical parameters of spinel SnMg 2O 4 by modified Becke - Johnson potential

The electronic band structure and optical parameters of SnMg2O4 are investigated by the first-principles technique based on a new potential approximation known as modified Becke—Johnson (mBJ). The direct band gap values by LDA, GGA and EV-GGA are underestimated significantly as compared to mBJ-GGA, which generally provides the results comparable to the experimental values. Similarly, the present band gap value (4.85 eV) using mBJ-GGA is greatly enhanced to the previous value by EV-GGA (2.823 eV). The optical parametric quantities (dielectric constant, index of refraction, reflectivity, optical conductivity and absorption coefficient) relying on the band structure are presented and examined. The first critical point (optical absorptions edge) in SnMg2O4 occurs at about 4.85 eV. A strong absorption region is observed, extending between 5.4 eV to 25.0 eV. For SnMg2O4, static dielectric constant e1(0), static refractive index n(0), and the magnitude of the coefficient of reflectivity at zero frequency R(0) are 2.296, 1.515 and 0.0419, respectively. The optoelectronic properties indicate that this material can be successfully used in optical devices.

Magnetic Properties of Polyvinyl Alcohol and Doxorubicine Loaded Iron Oxide Nanoparticles for Anticancer Drug Delivery Applications.

The current study emphasizes the synthesis of iron oxide nanoparticles (IONPs) and impact of hydrophilic polymer polyvinyl alcohol (PVA) coating concentration as well as anticancer drug doxorubicin (DOX) loading on saturation magnetization for target drug delivery applications. Iron oxide nanoparticles particles were synthesized by a reformed version of the co-precipitation method. The coating of polyvinyl alcohol along with doxorubicin loading was carried out by the physical immobilization method. X-ray diffraction confirmed the magnetite (Fe3O4) structure of particles that remained unchanged before and after polyvinyl alcohol coating and drug loading. Microstructure and morphological analysis was carried out by transmission electron microscopy revealing the formation of nanoparticles with an average size of 10 nm with slight variation after coating and drug loading. Transmission electron microscopy, energy dispersive, and Fourier transform infrared spectra further confirmed the conjugation of polymer and doxorubicin with iron oxide nanoparticles. The room temperature superparamagnetic behavior of polymer-coated and drug-loaded magnetite nanoparticles were studied by vibrating sample magnetometer. The variation in saturation magnetization after coating evaluated that a sufficient amount of polyvinyl alcohol would be 3 wt. % regarding the externally controlled movement of IONPs in blood under the influence of applied magnetic field for in-vivo target drug delivery.

Structural properties of Zinc Lithium borate glass

Zinc Lithium Borate glasses of different composition were prepared with the aim of using it for thermoluminescence dosimetry. Melt quenching method was adopted in this process. Fourier transform Infrared (FTIR) spectroscopy and UV-vis-NIR spectroscopy techniques were employed to investigate the infrared spectra and energy band gap of different composition of Zinc Lithium Borate glasses. X-ray diffraction analysis was used to confirm the amorphous nature of the glass samples. Glass forming ability and stability of the glass was checked using Differential thermal analysis (DTA). Density, molar volume, refractive index parameters have been analyzed in the light of different concentration of the modifier. The active vibrational modes of 1200–1600 cm−1 for B-O stretching of BO3 units, 800–1200 cm−1 for B-O stretching of BO4 units and 400–800 cm−1 for bending vibration of various borate segments were detected. Addition of ZnO to lithium borate shows its influence in converting the dominant BO3 group to BO4 group. BO4 are known for creating complex defects, a situation that established deep and stable traps good for thermoluminescence phenomena. From optical data, direct and indirect energy band gap has been calculated using the data obtained from UV-vis-NIR spectroscopy. Both direct and indirect band gaps decrease with the increase of modifier Li2CO3.

Thermoluminescence Response of Germanium-Doped Optical Fibers to X-Ray Irradiation

We present the characteristics of the thermoluminescence (TL) response of Ge-doped optical fibers with various energies and exposures of photon irradiation. To investigate the Ge-doped SiO2 as an efficient TL material, the TL responses are compared with commercially available standard TLD100 media. The Ge-doped optical fiber and TLD100 are placed in gelatin capsules and irradiated with x-ray using a Toshiba model KXO-15R x-ray generator. The Ge-doped fiber and TLD-100 show linear response as a function of current and time using x-ray photon of energy 60, 80 and 100 kV. When irradiated with 60, 80 and 100 kV x-ray energy at various currents (mA), tube distance (cm) and exposure time (second) ranges, TLD100 media provide a TL yield up to two times that of Ge-doped fibers. The energy response of the Ge-doped fibers is linear and similar over the 60–100 kV energy range, and its sensitivity is 0.39±0.05 of the TLD100 media. The glow curves of TLD 100 and doped optical fiber are also compared.

Breast cancer therapy by laser-induced Coulomb explosion of gold nanoparticles.

OBJECTIVE Laser-induced Coulomb explosion of gold nanoparticles for breast cancer has been studied by nanophotolysis technique. This study aimed to investigate whether laser-induced bubble formation due to Coulomb explosion can provide an effective approach for selective damage of breast cancer with gold nanoparticles. METHOD Numerical method involves laser-induced Coulomb explosion of gold nanoparticles. Different parameters related to nanophotolysis such as laser fluence, tumor depth, cluster radius, laser pulse duration, and bubble formation is studied numerically. Numerical simulation was performed using Mat lab. RESULTS The gold nanoparticles of 10, 20, 30, 40, and 50 nm in radius could penetrate into tumor 1.14, 1.155, 1.189, 1.20 and 1.22 cm in depth respectively. The maximum penetration depth in tumor could be obtained with nanoparticles of 50 nm radius. Short laser pulse of 40 ns with nanoparticles of 10 nm radius could penetrate into tumor 1.14 cm in depth. Bubbles with a radius of 9 µm could effectively kill breast cancer cells without damaging healthy ones. The bubble radius increased from 4 to 9 µm with an increase in pulse duration in the range of 10 to 30 ns. CONCLUSIONS Gold nanoparticles with increasing radius and bubble formation for selective damage of breast cancer cells are successfully probed. The present calculated results are compared with other experimental findings, and good correlation is found between the present work and previous experimental values. It was demonstrated that bubble formation in tumor may further increase the efficacy of breast cancer treatment.

An Insight into the Structural, Electronic and Transport Characteristics of XIn2S4 (X = Zn, Hg) Thiospinels using a Highly Accurate All-Electron FP-LAPW+Lo Method

The highly accurate full-potential linearized augmented plane wave plus local orbital method is employed to calculate the structural, electronic and transport properties of HgIn2S4 and ZnIn2S4. For ZnIn2S4, the calculated In—S bond length is in good agreement with the experimental data. Bulk moduli results suggest that ZnIn2S4 can afford more compressional effects than HgIn2S4. The present study confirms that both HgIn2S4 and ZnIn2S4 are indirect band gap materials with band gap values of 0.705 eV and 1.533 eV respectively. The localized region existing in the most bottom valance band of both materials splits into states by 1 eV energy difference under the spin orbital coupling effect. Contour plots of charge density predict that chemical bonding in these compounds is a mixture of ionic and covalent characteristics. Effective mass results reveal that mobility of charge carriers in ZnIn2S4 is greater than that in HgIn2S4.

STUDY ON GROUND STATE ENERGY BAND OF EVEN 114-124Cd ISOTOPES UNDER THE FRAMEWORK OF INTERACTING BOSON MODEL (IBM-1)

In this research, the ground state gamma ray bands of even 114-124Cd isotopes are calculated using interacting boson model (IBM-1). The theoretical energy levels for Z = 48, N = 66–76 up to spin-parity 8+ have been obtained by using PHINT computer program. The values of the parameters in the IBM-1 Hamiltonian yield the best fit to the experimental energy spectrum. The calculated results of the ground state energy band are compared to the previous experimental results and the obtained theoretical calculations in IBM-1 are in good agreement with the experimental energy level.