First principles calculation of the structural, electronic, optical and elastic properties of the cubic Al Ga1-Sb ternary alloy

Moussa, R.; Abdiche, A.; Khenata, R.; Soyalp, F.

doi:10.1016/j.optmat.2021.110850

Cited by 22 publications

(13 citation statements)

References 83 publications

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“…As the volume continues to increase, the energy of the unit cell increases and the system moves towards volatility as shown in Fig Other Theoretical work 6.230 [30] 49 [30] 4.01 [30] 6.09 [31] 58.1 [32] 3.93 [33] 6.1669 [34] 54.4116 [34] 4.1091 [34] 6.1184 [34] 54.4378 [34] 4.2531 [34] Al0.75Ga0.25Sb The bulk modulus is an indicator of a material's stiffness. Stronger materials have a higher modulus of compressibility [35].…”

Section: Structural Propertiesmentioning

confidence: 91%

“…The band-gap energy is an essential device parameters because of sturdily connected with operating wavelength of opto-electronic devices [19].Tran-Blaha-modified Becke-Johnson (TB-mBJ) approach modify the band gap of semiconductor materials after prosperous use of GGA. In AlSb binary alloy the valence band maxima is at point of Γ Other computational work 1.47 [37] Other computational l work 1.835 [30] Other computational l work 1.746 [38] Other computational work 1.343 [37] Other computational l work…”

Section: Band Structurementioning

confidence: 99%

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Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

Nabi

Anwar

Ahmad

et al. 2022

Preprint

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The first Principle calculations are made to study the structural electronic and optical properties for indium doped aluminum antimonide. The most appropriate method of density functional theory (DFT) naming Full Potential Linearized Augmented Plane Wave (FP-LAPW) is used. The structural properties like Lattice constant (a), pressure derivative, bulk modulus (B) examined by Local density approximation (LDA) along with generalized gradient approximation (GGA). Generalized gradient approximation along with TB-mBJ is used to determine electronic parameters like band structure along and density of states. According to the computed results the binary compound AlSb is optically inactive and exhibits an indirect (Γ -X) band gap. By increasing the concentration of indium with different percentages, the indirect band gape shifted to direct (Γ – Γ) band gap which shows material is optically active. The optical properties of material including dielectric (Real and imaginary part) constant, reflectivity, refractive index, energy loss, absorption coefficient, and optical conductivity have changed significantly. Electronic and optical properties are modified by (TB-mBJ) approach. The results obtained are examined with experimental data and utilized as a starting point to propose that the material is the superlative choice for optoelectronic devices/applications.

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Section: Structural Propertiesmentioning

confidence: 91%

Section: Band Structurementioning

confidence: 99%

Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

Nabi

Anwar

Ahmad

et al. 2022

Preprint

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“…Boron antimonide (BSb) and aluminium antimonide (AlSb) have indirect band gap, while gallium antimonide (GaSb) and indium antimonide (InSb) have direct ones [3]. Recently, GaSb semiconducting compound is considered as promising material for potential applications in field-effect transistors (FET), lasers, multi-junction solar cells (MJSC), infrared detectors (ID), and Shockley diodes [5]. At ambient pressure and temperature, GaSb compound is a direct semiconductor with a narrow band gap of Eg = 0.725 eV [5], a lattice constant is equal to 6.096 Å, a crystal density of 5.615 g/cm 3 and its melting point of 991 K [6].…”

Section: Introductionmentioning

confidence: 99%

“…Recently, GaSb semiconducting compound is considered as promising material for potential applications in field-effect transistors (FET), lasers, multi-junction solar cells (MJSC), infrared detectors (ID), and Shockley diodes [5]. At ambient pressure and temperature, GaSb compound is a direct semiconductor with a narrow band gap of Eg = 0.725 eV [5], a lattice constant is equal to 6.096 Å, a crystal density of 5.615 g/cm 3 and its melting point of 991 K [6]. Using, full-potential linearized augmented plane wave (FP-LAPW) method, Moussa et al [5] investigated the structural parameters, electronic and optical properties, and elastic constants of cubic Al x Ga 1-x Sb ternary alloys.…”

Section: Introductionmentioning

confidence: 99%

“…At ambient pressure and temperature, GaSb compound is a direct semiconductor with a narrow band gap of Eg = 0.725 eV [5], a lattice constant is equal to 6.096 Å, a crystal density of 5.615 g/cm 3 and its melting point of 991 K [6]. Using, full-potential linearized augmented plane wave (FP-LAPW) method, Moussa et al [5] investigated the structural parameters, electronic and optical properties, and elastic constants of cubic Al x Ga 1-x Sb ternary alloys. They found that the band gap variations with the composition of the ternary alloys exhibit a small deviation from the Vegard's law, and the obtained results confirm the semiconducting character of the studied materials.…”

Section: Introductionmentioning

confidence: 99%

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Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Bengasmia

Boutahar

et al. 2023

jpcr

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Ab-initio calculations were performed to investigate the ground state and hydrostatic pressure effecton the structural properties of GaSb semiconducting material. The projected augmented wavepseudopotentials (PAW) approach in the framework of the density functional theory (DFT) asimplemented in the Quantum Espresso code was used. The exchange-correlation functional wasdescribed with the generalized gradient approximation (GGA). Utilizing the energy - volume (E-V)data, our values of the equilibrium lattice constant, the bulk modulus, and the pressure derivative ofthe bulk modulus of GaSb semiconductor obtained from the Birch–Murnaghan equation of statewere found 6.220 Å, 44.84 GPa and 4.22, respectively. Our obtained data agree well with theavailable experimental values and other theoretical data of the literature. In addition, the meltingpoint, the lattice thermal expansion coefficient and the microhardness of our material of interestwere also calculated and compared with the available experimental data of the literature.

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Opto‐Electronic Properties of Gap_1‐xSb_x Alloys for IR Applications

Chaudhary,

Rathi,

Singh

2024

Cryst. Res. Technol.

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The full potential linearized augmented plane wave (FP‐LAPW) method is used to compute structural, electronic, and optical properties of III‐V semiconductor ternary alloys GaP1‐xSbx (0≤x≤1) using first‐principle calculations within density functional theory. To calculate the ground state parameters of the structure, the energy exchange‐correlation Wu‐cohen generalized gradient approximation is employed in the wiek2k program. The Tran–Blaha‐modified Becke–Johnson (TB‐mBJ) pseudopotential is employed in addition to the Wu‐Cohen generalised gradient approximation to achieve a precise bandgap. After this, WC‐mBJ is used to examine optical properties such as real and imaginary parts of the dielectric constant, and energy loss. This study illustrates the nonlinear dependency on the various Sb compositions by examining the composition impacts on the bandgap, bulk modulus, and lattice constant. Using WC‐mBJ, the estimated band structures for alloys GaP0.75Sb0.25, GaP0.50Sb0.50, and GaP0.25Sb0.75 show direct energy bandgaps of 2.008 eV (617 nm), 1.482 eV (836 nm), and 1.055 eV (1174 nm), respectively. As a result, this material system has enormous potential for use in applications spanning the visible to infrared spectrum.

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First principles calculation of the structural, electronic, optical and elastic properties of the cubic Al Ga1-Sb ternary alloy

Cited by 22 publications

References 83 publications

Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Opto‐Electronic Properties of Gap_1‐xSb_x Alloys for IR Applications

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First principles calculation of the structural, electronic, optical and elastic properties of the cubic Al Ga1-Sb ternary alloy

Cited by 22 publications

References 83 publications

Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

Hydrostatic pressure effect on the structural parameters of GaSb semiconducting material: Ab-initio calculations

Opto‐Electronic Properties of Gap1‐xSbx Alloys for IR Applications

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Product

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Opto‐Electronic Properties of Gap_1‐xSb_x Alloys for IR Applications