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Structural, electronic and optical properties of the zinc-blende Ga1-xAlxP ternary alloys with their ordered AlP and GaP binary compounds have been investigated, using the full potential linearized augmented plane wave method in conjunction with the density functional theory. The total energies are carried out to calculate the lattice constant, bul...
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Chalcogenide alloys CuMnAlSe3, CuMnGaSe3 and CuMnInSe3, new members of the semiconductor system I-II-III-VI3, were synthetized and structurally characterized by the Rietveld method using X-ray powder diffraction data. All compounds crystallize in the tetragonal space group P4 2c (Nº 112) with a CuFeInSe3-type structure.
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... The calculated equilibrium parameters a, B and B 0 for the binary compounds using the GGA, LDA and WC approximations are given in Table 1, together with others theoretical and experimental data available. The lattice parameters and the bulk modulus calculated in the present work are well matching with the results available in the literature [17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34][35]. ...
... h Ref [23]. i Ref [24], j Ref [25]. k Ref [26]. ...
The non-relativistic full potential linearized augmented plane wave (FP LAPW) method was applied to investigate the structural, electronic, optical and thermodynamic properties of (ZB)-AlP, AlBi, InP and InBi compounds and their ternary Al x In 1− x P, Al x In 1− x Bi, AlP x Bi 1− x and InP x Bi 1− x and the ordered Al x In 1− x P y Bi 1− y quaternary alloys. For the exchange-correlation potential, the LDA, GGA and WC-GGA have been used to calculate structural parameters. The TB-mBJ approximation was used to compute the band structures. Our results for binary compound agree well with available data found in literature. The lattice constants and the bulk modulus versus compositions x and y deviate from the linearity. All quaternary alloys are semiconductors with direct band gap with the exception for Al 0.25 In 0.75 P 0.25 Bi 0.75 and Al 0.25 In 0.75 P 0.50 Bi 0.50 , which exhibit a half metallic character (the band gap tends to zero). Furthermore, the optical properties such as the dielectric constants, refractive index, absorption, reflectivity and the energy loss have been calculated and analysed in the energy range varying from 0 to 14 eV. At the end, we have investigated some thermodynamic properties, where the lattice constants, the Debye temperature θ D , the heat capacity C V and the entropy S were carried out, plotted and discussed.
... The optical parameters: dielectric constants 1 ( ), 2 ( ), refractive index ( ), extinction coefficient ( ), reflectivity ( ), and the conductivity ( ), for bulk GaP in wurtzite phase (WZ-GaP) and all NWs were calculated for the range from 0 to 15 eV. The values for these parameters at important energy values are tabulated in Table ( (Aspnes., 1983), and other theoretical calculations ranging from 7.31 to 11.1 (Moussa et al, 2015). ...
... The maximum refractive index is found to increase with the diameter of the NW. Bulk GaP refractive index is found experimentally to be 3.178 (Aspnes et al, 1983), 3.321 (in the present work) and 3.28 (Moussa et al, 2015) in other theoretical works . Figure (2-a) shows the refractive index variation versus the photon energy. ...
The optical properties for wurtzite (WZ) Bulk GaP and GaP nanowires (GaP-NWs) in hexagonal(circular), triangular and square cross sectional are investigated by using full potential linear augmented plane waves and local orbitals (FP-LAPW-LO) method based on density functional theory (DFT). The wurtzite nanowires are investigated with diameters limited to ~27 oA. The optical functions as a function of photon energy have been investigated for unstrained bulk WZ-GaP and WZ-GaP-NWs in the first part. Finally, the optical functions are investigated for WZ-GaP-NWs by applying uniaxial strain from -5% to +5%. The effect of cross sectional variation in the area and shape of the NWs on the optical functions is clear when compared with bulk GaP. GaP-NWs kept real dielectric constant positive and refractive index close to vacuum value for a wider range of energy on the contrary of bulk GaP. It is found that the dielectric constants are slightly increased from the unstrained GaP-NWs values with strain increases. A shift in the threshold energy for toward higher energy as the strain changes from tensile to compressive. The refractive index shows a small change when passing from compressive toward tensile strain. It is found that GaP-NWs could play a role in solar cells structure and high speed electronic circuits.
... The calculated total energies at different volumes around the equilibrium cell volume were fitted by Murnaghan's equation of state [17] to determine the ground state properties namely; the equilibrium lattice constant (a), the bulk modulus (B) and its pressure derivative (B ) for the binary compounds and their related ordered ternary alloys. Table 1 summarises the results of our calculations together with previous experimental [21][22][23]26,[30][31][32] and theoretical [18][19][20]24,25,[27][28][29]33] data. ...
... where the minimum of the conduction band occurs at the X point, predicting that AlP is an indirect band gap E ( -X) semiconductor as shown in Figure 3(b). The calculated direct E ( -) and indirect E ( -X) band gap values for AlP, InP and their alloys within GGA, and LDA approximations are listed in Table 2 along with the experimental data [22,[38][39][40]42] and other previous theoretical results [27,37,[44][45][46]. The band gap results for GGA and LDA are in reasonable agreement with other calculations. ...
... The values of the static refractive indices n(ω = 0) and 1 (ω) of InP, AlP and Al 0.75 In 0.25 P are summarised in Table 5, together with calculated values using empirical models. Comparison with theoretical and experimental data available in the literature [8,27,49,51] shows a good agreement. ...
First-principles total energy calculations have been performed using the full potential linearised augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code based on the density functional theory (DFT) to investigate the Al-doping effects on the structural, electronic and optical properties of AlxIn1-xP ternary alloys in the zinc-blende (ZB) phase. Different approximations of exchange-correlations energy were used such as the local density approximation (LDA), the generalised gradient approximation within parameterisation of Perdew–Burke–Ernzerhof (PBE-GGA), and the Wu-Cohen (WC-GGA). In addition, we have calculated the band structures with high accuracy using the Tran-Blaha modified Becke–Johnson (TB-mBJ) approach. The pressure dependence of the electronic and optical properties of binary AlP, InP compounds and their related ternary alloys AlxIn1-xP were also investigated under hydrostatic pressure for (P = 0.0, 5.0,10.0, 15.0, 20.0, 25.0 GPa), where it is found that InP compound change from direct to indirect band gap for P ≥ 9.16 GPa. Furthermore, we have calculated the thermodynamic properties of InP and AlP binary compounds as well as the AlxIn1-xP solid solutions, where the quasi-harmonic Debye model has been employed to predict the pressure and temperature dependent Gibbs free energy, heat capacity, Debye temperature and entropy.
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.
In this work, the effect of the composition on the structural, electronic, elastic, optical and thermodynamic properties of the Ga1-xAlxAs1-yPy quaternary alloys are investigated using the full-potential augmented plane wave plus local orbitals (FP-APW + lo) approach in the density functional theory framework as embodied in the WIEN2k computational package. The fundamental physical properties of the cubic Ga1-xAlxAs1-yPy quaternary alloys, such as lattice constant, bulk modulus, energy band structure and elastic constants, are predicted for the first time. The obtained results show that the Ga1-xAlxAs1-yPy quaternary alloys are direct band gap semiconductors, while their parents; GaP, AlAs, and AlP binary compounds are indirect band gap semiconductors. It is found that the studied materials are of brittle character and ionic bonding nature. The static dielectric constant and static refractive index of the considered alloys are calculated and compared with the obtained results using empirical models. Pressure and temperature dependencies of some thermodynamic parameters of the title quaternary alloys are also investigated and discussed.
