Growth and characterization of large CdSiP2 single crystals

We first introduce the Maxwell’s equations about the electromagnetic field and the Hamiltonian of electron in the electromagnetic field from which we obtain the formula for light-matter interaction which forms the base for the optical electronics. We discuss the general absorption and emission spectra of nanostructure materials. Major focus of the rest of the chapter is about electron-hole pair, i.e., exciton in nanostructures which is the base for the fast developing nanophotonics.

Optical Properties of Semiconductors

First principles studies of elastic, electronic and optical properties of chalcopyrite semiconductor ZnSnP2

In this paper we present empirical models for ground-state properties such as bulk modulus and cohesive energy of rocksalt-, zincblende- and chalcopyrite-structured solids The bulk moduli and cohesive energy of these solids exhibit a linear relationship when plotted on a log–log scale versus the nearest-neighbor distance d (A), but fall on different straight lines according to the product of valence electrons of the solids We have applied the proposed relations to alkali halides, alkaline-earth chalcogenides, binary and ternary tetrahedral semiconductors and found a better agreement with experimental data as compared to the values evaluated by earlier researchers (© 2009 WILEY-VCH Verlag GmbH & Co KGaA, Weinheim)

An empirical model for bulk modulus and cohesive energy of rocksalt-, zincblende- and chalcopyrite-structured solids

First-principle calculations of the electronic, optical and elastic properties of ZnSiP2 semiconductor

We investigated the pressure dependence of the excitation energies of the ternary CdXP2 (with X=Si, Ge and Sn) pnictide semiconductors in the chalcopyrite structure. Using a new full potential augmented plane wave plus local orbitals method, we have studied the effect of high pressure on the band structure and on the optical properties. We show that the pseudodirect band gap of CdSiP2 narrows with increasing pressure and the direct band gap of CdGeP2 changes to a pseudo-direct band gap. Furthermore, we find that the magnitude of the pressure coefficients for this series of materials changes from the pseudodirect to a direct band gap.

Electronic structure and optical properties of ternary CdXP2 semiconductors (X=Si, Ge and Sn) under pressure

We have studied structural, electronic and optical properties of some A II B IV C 2 V ternary semiconductors, precisely CdSiP 2 and CdGeP 2 with chalcopyrite structure which are investigated using the full potential linearized augmented plane wave (FPLAPW) method. For treating the correlation term, we have choosen the local density approximation (LDA). The total-energy approach is used to determine the c / a ratio and the equilibrium volume. On the one hand, we have analyzed electronic properties such as band structures, electronic charge densities and density of states. On the other hand, optical properties are also derived.

Full potential calculation of structural, electronic and optical properties of CdSiP2 and CdGeP2

The reflectivity spectra of ZnXP2 (X=Si, Ge, and Sn) compounds

In order to get a good overall description of the structural, electronic and optical properties of ternary chalcopyrite semiconductors especially for ZnSiAs2 and CdSiAs2, they have been calculated self consistently using the full potential augmented plane wave plus local orbital method (FPAPW+lo). The calculations are presented within the local density approximation (LDA), where we clarify the electronic and optical properties for both compounds. Since, we prove the existence of the direct band gap and also the efficiency of the method to give more details about the optical properties. We found that the most important features of the band gap is pseudo-direct for ZnSiAs2, and direct for CdSiAs2; then the contribution of the different transitions peaks are analyzed from the imaginary part of the dielectric function and the reflectivity spectra.

Ab initio calculation of ZnSiAs2 and CdSiAs2 semiconductor compounds

The electronic structure, mechanical and thermodynamic properties of Fe2VX, (with X = Al and Ga), have been studied self consistently by employing state-of-the-art full-potential linearized approach of augmented plane wave plus local orbitals (FP-LAPW + lo) method. The exchange-correlation potential is treated with the local density and generalized gradient approximations (LDA and GGA). Our predicted ground state properties such as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA, and these results are in very good agreement with the available experimental and theoretical data. Further, thermodynamic properties of Fe2VAl and Fe2VGa are predicted with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K using the quasi-harmonic Debye model. We have obtained successfully the variations of the heat capacities, primitive cell volume and volume expansion coefficient.

F. Chiker

Papers

Electronic structure and optical properties of ternary CdXP2 semiconductors (X=Si, Ge and Sn) under pressure

Full potential calculation of structural, electronic and optical properties of CdSiP2 and CdGeP2

The reflectivity spectra of ZnXP2 (X=Si, Ge, and Sn) compounds

Ab initio calculation of ZnSiAs2 and CdSiAs2 semiconductor compounds

Mechanical, electronic and thermodynamic properties of full Heusler compounds Fe 2 VX(X = Al, Ga)