FP-LMTO study of structural, electronic, thermodynamic and optical properties of Mg x Cd1−x Se alloys

Bensaid, D; Ameri, M; El, Hanani M D; Azaz, Y; Bendouma, D; Al-Douri, Y; Ameri, I

doi:10.2478/s13536-014-0254-5

Artykuł - szczegóły

Tytuł artykułu

FP-LMTO study of structural, electronic, thermodynamic and optical properties of Mg x Cd1−x Se alloys

Autorzy

Bensaid D , Ameri M , El Hanani M D , Azaz Y , Bendouma D , Al-Douri Y , Ameri I

Wybrane pełne teksty z tego czasopisma

Identyfikatory

DOI

10.2478/s13536-014-0254-5

Warianty tytułu

Języki publikacji

Abstrakty

Structural, electronic and optical properties of MgxCd1−xSe (0 6 x 6 1) are calculated for the first time using density functional theory. Our results show that these properties are strongly dependent on molar fraction of particular components – x. The bond between Cd and Se is partially covalent and the covalent nature of the bond decreases as the concentration of Mg increases from 0 % to 100 %. It is found that MgxCd1−xSe has a direct band gap in the entire range of x and the band gap of the alloy increases from 0.43 to 2.46 eV with the increase in Mg concentration. Frequency dependent dielectric constants ε1(ω),ε2(ω) refractive index n(ω) are also calculated and discussed in detail. The peak value of refractive indices shifts to higher energy regions with the increase in Mg. The larger value of the extraordinary refractive index confirms that the material is a positive birefringence crystal. The present comprehensive theoretical study of the optoelectronic properties of the material predicts that it can be effectively used in optoelectronic applications in the wide range of spectra: IR, visible and UV. In addition, we have also predicted the heat capacities (CV ), the entropy (S), the internal energy (U) and the Helmholtz free energy (F) of MgxCd1−xSe ternary alloys.

Słowa kluczowe

structural properties electronic and optical properties thermodynamic properties FP-LMTO method ternary alloy

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2014

Tom

Vol. 32, No. 4

Strony

719--728

Opis fizyczny

Bibliogr. 61 poz., wykr., tab.

Twórcy

autor

Bensaid D

lttnsameri@yahoo.fr

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

Ameri M

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

El Hanani M D

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

Azaz Y

Laboratory of Physical Chemistry of Advanced Materials, University of Djillali Liabes, BP 89, Sidi-Bel-Abbes 22000, Algeria

autor

Bendouma D

Physics Department, Faculty of Sciences, Dr. Moulay Tahar University of Saïda, 20000 Saïda, Algeria

autor

Al-Douri Y

Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis, Malaysia

autor

Ameri I

Djillali Liabes University, Faculty of Exact Sciences, Department of Physics, PO Box 089, Sidi Bel Abbes, 22000, Algeria

Bibliografia

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Typ dokumentu

Bibliografia

Identyfikator YADDA

bwmeta1.element.baztech-39842e18-52a7-4773-b39d-b6e6a6511f54