First principles calculations of structural, electronic and optical properties of Zn1−xBexSeyTe1−y quaternary alloys

Boumaza, A.; Nemiri, O.; Boubendira, Khaled; Ghémid, S.; Meradji, H.; Hassan, F. El Haj

doi:10.1016/j.commatsci.2014.02.028

Cited by 2 publications

(2 citation statements)

References 39 publications

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“…Group III-V semiconductor alloys are used in modern electronics and optoelectronics industries [1,2,3,4] Group III-Nitrides are the most studied in this group, because of their very interesting properties such as large bulk modulus, high thermal conductivity, high melting point [5]- [7], wideband gaps [8]- [10]. These wide band gaps can be altered by alloying to desirable values [11] over the electromagnetic spectrum from the infrared region to deep ultraviolet region [12]- [13]. The zinc blend alloys of this group are studied because, they are metastable structures, and disturbance of internal piezoelectric and spontaneous polarization are absent in the crystal structure [4], [14].…”

Section: Introductionmentioning

confidence: 99%

Electronic and Optical Properties of Zinc-BlendeB x Ga 1−x N and Al x Ga 1−x N Ternary Alloys ByAlchemical Mixing of Pseudopotentials

Bamgbose

Adebayo

2023

Preprint

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Density Functional Theory-Generalised Gradient Approximation (DFT-GGA)is employed to study electronic and optical properties of B x Ga 1−x N and Al x Ga 1−x Nternary alloys. The properties determined are equilibrium lattice parameter,bulk modulus, band structure, density of states(DOS), band gap, real and imagi-nary dielectric functions, static dielectric function, refractive index, static refrac-tive index, absorption coefficient, and intrinsic interband absorption. The directband gaps of these alloys are tuned up to 2.95eV for B x Ga 1−x N and 3.12eV forAl x Ga 1−x N . The results obtained in this work are in excellent agreement withother theoretical and experimental works. The calculation indicates that thesealloys are potential candidates of ultraviolet Light Emitting Diodes(LEDs) andultraviolet Laser Diodes(LDs).

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Section: Introductionmentioning

confidence: 99%

Electronic and Optical Properties of Zinc-BlendeB x Ga 1−x N and Al x Ga 1−x N Ternary Alloys ByAlchemical Mixing of Pseudopotentials

Bamgbose

Adebayo

2023

Preprint

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“…Due to the importance of the physical properties of such materials, works were motivated in III-V and II-VI [7][8][9] alloys for the development of new devices operating in the wide spectrum range. Particularly few authors indicate the wavelength region 1-2 µm [10][11][12][13][14] for optoelectronic devices in optical communication applications. Theoretically, different methods have been used for the calculation of the properties of semiconductor alloys.…”

Section: Introductionmentioning

confidence: 99%

Prediction of electronic and optical properties for Zn1-xCdxSeyTe1-y quaternary alloys: First-principles study

Benchikh

Benchehima²,

Bid³

et al. 2021

Rev. Mex. Fís.

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In the present work, the density functional theory (DFT) was performed for the investigation of the structural, electronic and optical properties of the Zn1-xCdxSeyTe1-y quaternary alloys using the full potential linearized augmented plane wave (FP-LAPW) method. For the calculations of the structural properties we have used the Perdew-Burke-Ernzerhof generalized gradient approximation (GGA-PBEsol). On other hand, the electronic properties have been computed within the local density approximation (LDA) in adding to the Tran-Blaha modified Becker-Johnson (TB-mBJ) approach. Our results indicate that the lattice constant, as well as the bulk modulus and the energy gap for the Zn1-xCdxSeyTe1-y quaternary show almost linear variations on the concentration x (0.125≤x≤0.875). In addition, the simulated band structures for theZn1-xCdxSeyTe1-y quaternary exhibits a direct-gap for all concentrations. Moreover, low bowing parameters are observed. Also, some interesting optical properties such as dielectric constant, refractive index, extinction coefficient, absorption coefficient and reflectivity have been calculated by using the TB-mBJ method. The results of our computations shows that theZn1-xCdxSeyTe1-y quaternary alloy is a promissing candidate for optoelectronic applications. It is noteworthy that the present work is the first theoretical study of the quaternary of interest using the FP-LAPW calculations.

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First principles calculations of structural, electronic and optical properties of Zn1−xBexSeyTe1−y quaternary alloys

Cited by 2 publications

References 39 publications

Electronic and Optical Properties of Zinc-BlendeB x Ga 1−x N and Al x Ga 1−x N Ternary Alloys ByAlchemical Mixing of Pseudopotentials

Electronic and Optical Properties of Zinc-BlendeB x Ga 1−x N and Al x Ga 1−x N Ternary Alloys ByAlchemical Mixing of Pseudopotentials

Prediction of electronic and optical properties for Zn1-xCdxSeyTe1-y quaternary alloys: First-principles study

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