Propriétés structurales, opto-électroniques, élastiques et dynamiques des Semi-conducteurs type II-VI

Abstract

The Scope of this work is to study structural, electronic, elastic, dynamic and optical properties of II-VI semiconductors. The explored BaX compounds (X=S, Se and Te) are interesting materials with important applications in Optoelectronics (LD's, LED,..) and magneto-optic devices. Our calculations have been carried out within the framework of Density Functional Theory DFT to explore structural and electronic properties of Barium chalcogenides. For elastic and dynamic properties, our calculations have been done within Density Functional Perturbation Theory DFPT as it is implemented in ABINIT code. On the other hand, optical properties have been investigated within time dependent DFT theory using DP code. In our calculations, we've introduced pressure effect in order to explore the behaviour of our materials under hydrostatic pressure. Furthermore, We've studied structural, elastic and dynamical properties of BaSxSe1-x alloy as a function of concentration x . We've used VCA approach and supercell method. Generally, the obtained results obtained show a very good agreement with other theoretical and experimental results. In some cases, our results could be references for other coming investigations to these materials.