Structural parameters, band-gap bowings and phase diagrams of zinc-blende Sc1-xInxP ternary alloys: A FP-LAPW study

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[1] López-Pérez, William

[2] Simon-Olivera, Nicolás

[3] Molina-Coronell, Javier

[4] González-García, Alvaro

[5] González-Hernández, Rafael

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López-Pérez, W. (wlopez@uninorte.edu.co) | 1600年 / Elsevier Ltd卷 / 574期

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Using first-principles total-energy calculations; we investigate the structural; electronic and thermodynamic properties of the cubic Sc 1-xInxP semiconducting alloys. The calculations are based on the fullpotential linearized-augmented plane wave (FP-LAPW) method within density functional theory (DFT). The exchange-correlation effect is treated by both local-density approximation (LDA) and generalizedgradient approximation (GGA). In the latter approach; both Perdew-Burke-Ernzerhof (PBE) and EngelVosko (EV) functional of the exchange-correlation energy were used. The effect of atomic composition on structural parameters; band-gap energy; mixing enthalpy and phase diagram was analyzed for x = 0; 0.25; 0.5; 0.75; 1. Lattice constant; bulk modulus; and band-gap energy for zinc-blende Sc1-xIn xP alloys show nonlinear dependence on the aluminium composition x. Deviations of the lattice constant from Vegard's law; and deviations of the bulk modulus and band-gap energy from linear concentration dependence (LCD) were found. The variation of the calculated equilibrium lattice constant versus indium concentration shows a small deviation from Vegard's law with upward bowing parameter of -0.043 Å and -0.058 Å for PBE and LDA; respectively. The bulk modulus as a function of indium composition shows a small deviation from the linear concentration dependence (LCD) with upward bowing equal to -0.790 GPa using PBE; and with net downward bowing of 0.847 GPa using LDA. The results show that the band gap undergoes a direct (X→ X)-to-direct (C→ C) transition at a given indium composition x. The physical origin of the band-gap bowing in zinc-blende Sc1-xInxP semiconducting alloys was investigated. The calculated excess mixing enthalpy is positive over the entire indium composition range. © 2013 Elsevier B.V. All rights reserved;

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共 12 条

[1] Structural parameters, band-gap bowings and phase diagrams of zinc-blende Sc1-xInxP ternary alloys: A FP-LAPW study
Lopez-Perez, William
Simon-Olivera, Nicolas
Molina-Coronell, Javier
Gonzalez-Garcia, Alvaro
Gonzalez-Hernandez, Rafael
JOURNAL OF ALLOYS AND COMPOUNDS, 2013, 574 : 124 - 130
[2] First principle investigations of structural, electronic and magnetic properties of Cr doped zinc-blende MgTe ternary alloys with DFT based FP-LAPW approach
Das, Subhendu
Chattopadhyaya, Surya
Bhattacharjee, Rahul
MATERIALS TODAY-PROCEEDINGS, 2021, 46 : 6324 - 6329
[3] Ab-initio DFT FP-LAPW GGA and LDA TB-mBJ and SO theoretical study of structural and elastic properties of Zinc-Blende crystal phase GaAs1-xBix alloys
Menezla, S.
Kadri, A.
Zitouni, K.
Djelal, A.
Djermouni, M.
Hallouche, A.
Zaoui, A.
SUPERLATTICES AND MICROSTRUCTURES, 2015, 88 : 18 - 31
[4] Structural parameters and optical spectra of Zn1-xCoxO ternary alloys with zinc-blende, rocksalt and wurtzite phases
Souleh, K.
Amor, A.
Ledjici, H.
Lagoun, B.
Boucenna, M.
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OPTIK, 2020, 224
[5] First-principles calculations of band-gap properties of zinc-blende BxGa1-xN and BxGa1-xNyAs1-y alloys
Lv, Kun-He
Wang, Qi
Yan, Ying-Ce
Guo, Xin
Huang, Yong-Qin
Ren, Xiao-Min
2011 INTERNATIONAL CONFERENCE ON OPTICAL INSTRUMENTS AND TECHNOLOGY: OPTOELECTRONIC DEVICES AND INTEGRATION, 2011, 8198
[6] Theoretical prediction of structural parameters, band-gap energies, and mixing enthalpies of Sc1−xInxAs alloys
William López-Pérez
Nicolás Simon-Olivera
Rafael González-Hernández
Journal of Materials Science, 2013, 48 : 4899 - 4907
[7] Theoretical prediction of structural parameters, band-gap energies, and mixing enthalpies of Sc1-xInxAs alloys
Lopez-Perez, William
Simon-Olivera, Nicolas
Gonzalez-Hernandez, Rafael
JOURNAL OF MATERIALS SCIENCE, 2013, 48 (14) : 4899 - 4907
[8] Ab initio study of structural parameters and gap bowing in zinc-blende AlxGa1-xN and AlxIn1-xN alloys -: art. no. 063710
Kanoun, MB
Goumri-Said, S
Merad, AE
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JOURNAL OF APPLIED PHYSICS, 2005, 98 (06)
[9] Theoretical study of structural, electronic and optical properties of BaxPb1-xS, BaxPb1-xSe and BaxPb1-xTe ternary alloys using FP-LAPW approach
Chattopadhyaya, Surya
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JOURNAL OF ALLOYS AND COMPOUNDS, 2017, 694 : 1348 - 1364
[10] Study of the linear and nonlinear response properties of the zinc-blende AlP, GaP and their AlxGa1-xP ternary alloys using first principle calculations
Asadi, Y.
Nourbakhsh, Z.
COMPUTATIONAL CONDENSED MATTER, 2019, 21

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