Band parameters for AlAs, InAs and their ternary mixed crystals

Bouarissa, N.; Boucenna, M.

doi:10.1088/0031-8949/79/01/015701

Cited by 54 publications

(11 citation statements)

References 33 publications

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“…Therefore, alu min iu m arsenide has been intensively investigated in the recent years, where Bouarissa and Boucenna [3] studied the electronic, optical and mechanical properties of AlAs and they showed that the results are in agreement with the availab le experimental and theoretical data. Chimata [4] studied theoretically the electronic structure of alu miniu m arsenide crystal, and they found that the band gap value obtained is in good agreement with the experimental value. Shimazaki and Asai[5] studied the energy band structure of Si, AlP, AlAs, Ga P and GaAs using screened Hartree-Fock exchange method, and they found that the direct and indirect band gaps don't agree with experimental values.…”

Section: Introductionsupporting

confidence: 53%

Electronic Structure of AlAs Nanocrystals

Isa¹,

Abdul-Lettif²

2012

AJCMP

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Ab initio restricted Hartree-Fock method within the framework of large unit cell formalism is used to investigate the electronic structure of the core and oxid ized surface of AlAs nanocrystals. Large unit cells of 8, 16, 54, 64 and 128 atoms are used in the present analysis. Calcu lations are performed utilizing the Gaussian (03) software. The investigated properties include the cohesive energy, energy gap, valence bandwidth, conduction bandwidth and the density of states of the energy levels. Interesting results are obtained which reveal that the electronic structure of AlAs nanocrystals differs significantly fro m that of the bulk AlAs crystal. A lso, it is found that the energy gap, valence band width and cohesive energy (absolute value) increase as the AlAs large unit cell size increases, for the core part. Whereas, the energy gap of o xygenated (001) -(1×1) surface decreases with increasing the large unit cell size. The energy gap is controlled by the surface part of the nanocrystal. The surface part has lower sy mmetry than the core part with smaller energy gap and wider valence bandwidth. The density of states of the core part is h igher than that of the surface part . Th is is due to the bro ken bonds and the discontinuity at the surface and the existence of new kind of atoms (o xygen ato ms). The present method has threefold results: the method can be used to obtain the converged electronic structure of bulk, surface, and nanocrystals.

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Section: Introductionsupporting

confidence: 53%

Electronic Structure of AlAs Nanocrystals

Isa¹,

Abdul-Lettif²

2012

AJCMP

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“…A correlation between these two [43]; c ref [44]; d ref [34]; e ref [45]. fundamental properties has significant bearing on the band structure of semiconductors [36,46]. In this study, the fundamental energy band gap of the material of interest increases with increase in the composition x (see table 2), and n decreases with x (see table 4).…”

Section: Optical Propertiesmentioning

confidence: 72%

Ab initio calculations of fundamental properties of SrTe1−x O x alloys

et al. 2016

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Structural, electronic, optical and thermodynamic properties of the SrTe 1−x O x alloys (0 ≤ x ≤ 1) in rock-salt phase are calculated using the full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential for structural properties was calculated by the standard local density approximation (LDA) and GGA (PBE) and the new form of GGA (WC) which is an improved form of the most popular Perdew-Burke-Ernzerhof (PBE), while for electronic properties, in addition to LDA, GGA corrections; Engel-Vosko GGA (EV-GGA) and modified Becke-Johnson (mBJ) schemes were also applied. The results show that the use of GGA (WC) in our calculations is more appropriate than GGA and LDA and gives a good description of structural properties such as lattice parameters and bulk modulus. Our investigation on the effect of composition on lattice constant, bulk modulus and band gap for ternary alloys shows almost nonlinear dependence on the composition. In addition to FP-LAPW method, the composition dependence of the refractive index and the dielectric constant was studied by different models. On the other hand, the thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing H m as well as the phase diagram.

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“…The behavior is monotonic. The trend is generally common for most of the III-V semiconductors [46][47][48] where the smaller band gap energy material has a larger value of n.…”

Section: Optical Propertiesmentioning

confidence: 94%