Journal of Materials, Processes and Environment

Structural, Electronic And Thermodynamic Properties Of Znx And Bex (x=se And Te) Binary Compounds

Auteurs : Boumaza Akila . Nemiri Ouarda . Touam Selma . Hamioud Leila . Oumelaz Feisel . Ghemid Sebti . Meradji Hocine .

Résumé

The semiconductors II-VI play more important role in electronic and optoelectronic devices. Mixing of binary semiconductor II-VI provides new semiconductor alloys and diversifies the physical properties such as band gap, lattice matching, and dielectric constant. Therefore, to investigate the structural, electronic and thermodynamic properties of ZnX and BeX (X=Se and Te) in zinc-blend phase, we have performed first principles calculations using full potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT). We used both the Wu-Cohen (WC-GGA) and the Engel-Vosko generalized gradient (EV-GGA) approximations of the exchange-correlation energy that are based on the optimization of the total energy and the corresponding potential, respectively. The equilibrium lattice constants and bulk modulus are in good agreement with the experimental and available theoretical data. The electronic band structures for these binary compounds are studied. Furthermore, the thermal properties such as Debye temperature (θD), heat specific, and volume expansion coefficient (α) were investigated by employing the quasi-harmonic Debye model. Our results are compared with other calculations and experimental measurements.

Mots clés

Semiconductors; FP-LAPW; Electronic band structure; thermal properties