Abstract
First principles calculations of the structural and electronic properties of AlAs, InAs and their alloy AlxIn1–xAs have been performed using the full-potential linear muffin-tin orbital (FP-LMTO) [1] method within density functional theory (DFT) [2,3]. We used the local density approximation (LDA) [4] within the generalized gradient correction (GGA) [5] to calculate the electronic structure at equilibrium volume. The effect of composition on lattice constants, bulk modulus and band gap were investigated. Deviations of the lattice constants from Vegard’s law and the bulk modulus were observed for this alloy. The microscopic origins of the gap bowing were explained by using the approach of Zunger and co-workers [6-9].
Highlights
The III-V group compounds XAs (X = Al, Ga and In) with binary octets of ANB8−N type have drawn profound attention recently, because of their scientific applications in fabricating heterostructures and tunable devices in the visible wavelength region, optoelectronic devices, explicitly in the high frequency range, etc. [10]
To test the reliability of the ab initio method and the simulated results, determinations of the lattice parameters of binary compounds Aluminum arsenide (AlAs) and Indium arsenide (InAs) have been done by minimization of the total energy, than a best fitting by using the Murnaghan equation of state [29]
We note that the local density approximation (LDA) underestimated the lattice parameters and overestimated the bulk modulus while the generalized gradient correction (GGA) overestimated the lattice parameters
Summary
III .arsenide compounds belong to a family of common-anion III-V semiconductors They have the widest range of energy gaps apart from III-nitrides and under normal conditions; these materials crystallize in the zinc blende structure [21]. Aluminum arsenide (AlAs) is indirect band gap semiconductor; it’s one of the most important electronic and optoelectronic materials because of its frequent incorporation into GaAs-based hetero-structures [21,22]. While Indium arsenide (InAs) is a direct band gap semiconductor, it’s used for construction of infrared detectors, for the wavelength range of 1 - 3.8 μm. AlAs, GaAs and InAs are fundamentals to a wide variety of optoelectronic hetero-junction systems This includes sa hnInodArtIspn exnGriao 1Gd–xasAAuspse [mr2-l4a][t.2ti3cIn]e,A bGsualiAks saw lmleolyl sAklsnAuocswh nnasfaonArdlixtIsn1h–xiAghs electron mobility and narrow energy band gap. The environment, health and safety aspects of AlxIn1–x As (such as trimethylindium and arsine) and industrial hygiene monitoring studies of standard MOVPE sources have been reported in a review [26]
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