Calculation of the optical and electronic properties of the zinc-blende alloy Zn1−xMgxSe

Benkabou, F.; Aourag, H.; Certier, M.; Kobayasi, T.

doi:10.1006/spmi.2001.0986

Cited by 6 publications

(2 citation statements)

References 29 publications

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“…The theoretical studies have been made for Zn 1−x Mg x Se by many researchers, using the empirical [10][11][12][13] and ab initio [14][15][16] pseudopotential methods. To the best of our knowledge there are no theoretical reports in the literature on the structural and electronic properties of Zn 1−x Mg x S and Zn 1−x Mg x Te alloys.…”

Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of the wide-gap Zn_1−xMg_xS, Zn_1−xMg_xSe and Zn_1−xMg_xTe ternary alloys

Charifi¹,

Hassan²,

Baaziz³

et al. 2005

J. Phys.: Condens. Matter

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Zn 1−x Mg x S, Zn 1−x Mg x Se and Zn 1−x Mg x Te ternary wide-gap semiconductor alloys were investigated using the full potential-linearized augmented plane wave (FP-LAPW) method. We have studied the effect of composition on structural properties such as lattice constants, bulk modulus and bond ionicity. The bandgap and the microscopic origins of compositional disorder have also been explained in detail. In addition, from the obtained band structures, the electron (hole) conduction and valence effective masses are deduced. These parameters were found to depend non-linearly on alloy composition x, except the lattice parameter for Zn 1−x Mg x S, which follows Vegard's law. The calculated band structures for all three alloys show a direct bandgap in the whole range of x composition. We have paid special attention to the disorder parameter (gap bowing). Using the approach of Zunger and co-workers, we have concluded that the total bandgap energy bowing was mainly caused by the charge exchange effect for the alloys of interest.

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Section: Introductionmentioning

confidence: 99%

Structural and electronic properties of the wide-gap Zn_1−xMg_xS, Zn_1−xMg_xSe and Zn_1−xMg_xTe ternary alloys

Charifi¹,

Hassan²,

Baaziz³

et al. 2005

J. Phys.: Condens. Matter

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“…Recent theoretical works have addressed these systems of alloys [2,3]. Benkabou et al [4] have calculated the band-gap bowing of this alloy by using the empirical pseudopotential method and the virtual-crystal approximation (VCA). Another theoretical work reported a first-principles study of the structural properties of ZnSe-MgSe superlattices [5].…”

Section: Introductionmentioning

confidence: 99%

Density functional theory study on the origins of the gap bowing in Zn_1-xMg_xSe

Zaoui¹

2002

J. Phys.: Condens. Matter

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Self-consistent density functional theory based on a direct supercell approach is reported for Zn1-xMgxSe pseudobinary alloy. The calculation includes, in a natural way, atomic relaxation and self-consistent charge transfer, hence providing a link between the electronic structure and the interaction energies which decide phase stability. We model the alloys at some selected compositions with ordered structures described in terms of periodically repeated supercells. Results include structural, electronic, and bonding properties as well as the density of occupied states and their variations upon alloying. Using the approach of Zunger and co-workers, the microscopic origins of compositional disorder have been detailed and explained. The disorder parameter (bowing) is found to be small and is mainly caused by the volume deformation effect. The chemical charge transfer also contributes to the bowing parameter at a smaller magnitude, while the relaxation contribution is even smaller.

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Zincblende Magnesium Selenide (β-MgSe)

Handbook on Physical Properties of Semiconductors

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Calculation of the optical and electronic properties of the zinc-blende alloy Zn1−xMgxSe

Cited by 6 publications

References 29 publications

Structural and electronic properties of the wide-gap Zn_1−xMg_xS, Zn_1−xMg_xSe and Zn_1−xMg_xTe ternary alloys

Structural and electronic properties of the wide-gap Zn_1−xMg_xS, Zn_1−xMg_xSe and Zn_1−xMg_xTe ternary alloys

Density functional theory study on the origins of the gap bowing in Zn_1-xMg_xSe

Zincblende Magnesium Selenide (β-MgSe)

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Calculation of the optical and electronic properties of the zinc-blende alloy Zn1−xMgxSe

Cited by 6 publications

References 29 publications

Structural and electronic properties of the wide-gap Zn1−xMgxS, Zn1−xMgxSe and Zn1−xMgxTe ternary alloys

Structural and electronic properties of the wide-gap Zn1−xMgxS, Zn1−xMgxSe and Zn1−xMgxTe ternary alloys

Density functional theory study on the origins of the gap bowing in Zn1-xMgxSe

Zincblende Magnesium Selenide (β-MgSe)

Contact Info

Product

Resources

About

Structural and electronic properties of the wide-gap Zn_1−xMg_xS, Zn_1−xMg_xSe and Zn_1−xMg_xTe ternary alloys

Structural and electronic properties of the wide-gap Zn_1−xMg_xS, Zn_1−xMg_xSe and Zn_1−xMg_xTe ternary alloys

Density functional theory study on the origins of the gap bowing in Zn_1-xMg_xSe