Semiconductor Characteristic and Ferromagnetism in Rare Earth (Eu, Er)-Doped AlGaN Alloy: LSDA + U Approach

Belhachi, S.

doi:10.1007/s13538-022-01249-7

Cited by 3 publications

(7 citation statements)

References 42 publications

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“…Our ndings, as presented in Table 2, indicate that the majority of the magnetic moment is highly localized on the Eu (5.90 µ B ) and Er (2.99 µ B ) sites, which is consistent with Eu and Er-doped InGaN alloy [31,32]. However, this value is higher than those obtained in AlGaN: Eu and AlGaN: Er [30] and this is normal in the case of co-doping with Eu and Er atoms. Additionally, the total magnetic moment seems to originate from N, Ga, and Al atoms in relation to Eu and Er.…”

Section: Magnetic Propertiessupporting

confidence: 82%

“…Å for c. The bulk modulus is reduced to 188.51 GPa, and the B coe cient is 4.51. Similarly, for Er doping in Al 0.25 Ga 0.75 N (Al 0.25 Ga 0.75 N: Er)[30], the lattice constants remain similar, with values of 3.19 Å for a and 5.17 Å for c.The bulk modulus is reported as 192.91 GPa, and the B coe cient is 4.45. In the case of co-doping with Eu and Er in Al 0.25 Ga 0.75 N (Al 0.25 Ga 0.75 N: Eu/Er), the lattice constants increase further to 3.25 Å for a and 5.28 Å for c. The bulk modulus decreases to 181.429 GPa, and the B' coe cient is 3.96.…”

mentioning

confidence: 83%

“…The valence electrons Ga 3d 10 4s 2 4p 1 , Al 3s 2 3p 1, and N 2s 2 2p 3 are taken into consideration. We chose the isoelectronic trivalent con guration of the rare-earth elements 4f 6 5d 1 6s 2 for Eu and 4f 11 5d 1 6s 2 for Er since it is the valency that has been shown to be favoured in prior calculations [30,31] and experiments [54,55]. The signi cant correlation impact of the Eu and Er 4f electrons is taken into account using the local spin density approximation with Hubbard-U corrections (LSDA + U), with U values of 0.54 Ry and 0.62 Ry, respectively, determined from Ref.…”

Section: Methods Of Calculationmentioning

confidence: 99%

“…The lattice constants rise somewhat, as indicated in Table 1 of 0.099 Å for a and 0.187 Å for c after structural optimisation. When Eu is doped into Al 0.25 Ga 0.75 N (Al 0.25 Ga 0.75 N: Eu) [30], the lattice constants slightly increase to 3.20 Å for a and 5.17 The PDOS of AlGaN: Eu/Er (Fig. 2) are given for Eu-5d, Er-5d, Eu-4f, Er-4f, Al-2p, Ga-3p, and N-2p.…”

Section: Structural Propertiesmentioning

confidence: 99%

“…Using OMVPE-grown GaN: Eu as an active layer, electroluminescence from a GaN-based LED has been successfully shown [27]. In our previous study, we demonstrated that AlGaN: RE (RE = Tm, Gd, Eu, Er) [28][29][30] and InGaN: RE (RE = Er, Eu, Tm) [31,32] exhibit a semiconductor character with a magnetic moment of 6.00, 3.00, 1.98, 7.15, and 3.02 for AlGaN: Eu, AlGaN: Er, AlGaN: Tm, AlGaN: Gd, and InGaN: Er, respectively. Akazawa et al [33] investigate the behaviour of Eu 3+ and Er 3+ ions when they are simultaneously introduced into ZnO thin lms.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Investigation of Physical Properties of Eu and Er co-doped AlGaN Alloy

Belhachi,

Celestine,

Laref

et al. 2023

Preprint

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This study examines the electronic, magnetic, and structural characteristics of wurtzite-structured Al0.25Ga0.75N doped with erbium and europium. Using a variation of the LSDA + U approach, the study takes the important interaction of the 4f shell into account. The results indicate that the co-doped AlGaN displays semiconductor behaviour, and compared to pure Al0.25Ga0.75N, the co-doped material exhibits an indirect band gap with a reduced band gap. The ferromagnetism observed in the co-doped material may be attributed to the mixing of f-p and p-d states, which produces f-p-d hybrid orbitals. The study also reveals the hybridisation of different orbitals in the valence band maximum (VBM), including p-d (Eu-5d, Er-5d, N-2p), and the magnetic moment of the material is strongly localised on the Eu 5.90 µB and Er 2.99 µB site. The real and imaginary components of the dielectric function, refractive index, and extinction coefficient are also calculated and given in the photon energy range up to 12 eV. In the ultraviolet areas of the optical spectrum, the imaginary part of Eu and Er co-doped Al0.25Ga0.75N exhibits a strong absorption coefficient.

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Section: Magnetic Propertiessupporting

confidence: 82%

mentioning

confidence: 83%

Section: Methods Of Calculationmentioning

confidence: 99%

Section: Structural Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Theoretical Investigation of Physical Properties of Eu and Er co-doped AlGaN Alloy

Belhachi,

Celestine,

Laref

et al. 2023

Preprint

Self Cite

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Exploring the Multifunctional Properties of Tm‐Doped Al_xGa₁₋_xN Alloys: From Potoluminescence to Spintronics

Belhachi,

Merabet,

Al‐Qaisi

et al. 2024

Int J of Quantum Chemistry

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This study delves into the electronic, magnetic, and optical properties of Tm‐doped wurtzite AlxGa1−xN alloys, utilizing first‐principles density functional theory (DFT) calculations. By applying the LSDA+U approach to capture the strong correlation effects of 4f‐Tm electrons, our findings reveal that Tm‐doped AlxGa1−xN exhibits semiconducting behavior with inherent ferromagnetic order. Remarkably, the bandgap of Tm‐doped AlxGa1−xN transitions from indirect to direct at an Al content (x) of 0.25, highlighting its potential for dual electrical and magnetic functionalities. The magnetic moments are highly localized at Tm sites, suggesting the feasibility of Tm as a dopant for developing AlGaN‐based diluted magnetic semiconductors. Moreover, the observed spin‐dependent characteristics and magnetic interactions in Tm‐doped AlxGa1−xN underscore its applicability in spintronic devices, including spin transistors and spin logic circuits, which could significantly advance next‐generation electronic systems. Additionally, the study predicts a blue shift in luminescence for Tm‐doped AlxGa1−xN, which is attributed to the interplay between Tm dopant energy levels, Al composition, and the host alloy's band structure, as well as energy transfer and quantum confinement effects. This positions Tm‐doped AlxGa1−xN as a promising material for applications in solid‐state lighting, displays, lasers, and other optoelectronic devices requiring blue light emission.

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Unveiling the potential of CuAl_xGa_1−xSe₂ (x = 0.25) chalcopyrite as absorbent for photovoltaic application: first-principles insights into the structural, elastic, mechanical, electronic, thermodynamic and optical properties

Belhachi,

Kanoun,

Goumri-Said

2024

Phys. Scr.

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This study explores the structural, elastic, mechanical, electronic, and optical properties of CuAlxGa1−xSe2 (x = 0.25) chalcopyrite, a crucial material in photovoltaic cells. Utilizing type II-IV-V2 chalcopyrite, widely employed in high-efficiency solar cell production, we employ first-principles calculations with Tran–Blaha-modified Becke–Johnson exchange potential techniques. We aim to determine the band gap and optical properties to understand the compound’s morphology, crucial for solar cell development. Results show CuAlxGa1−xSe2 as a 1.36 eV direct band gap semiconductor. Optical characteristics, including dielectric tensor components and absorption coefficient, are calculated to assess its suitability for solar cell applications. Predictions of Young’s modulus E, Poisson’s ratio ν, bulk B, and shear G moduli provide insight into the crystal’s mechanical behavior. Additionally, phonon, dynamical stability, and thermodynamic properties are discussed, shedding light on the material’s potential in photovoltaic technology.

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Semiconductor Characteristic and Ferromagnetism in Rare Earth (Eu, Er)-Doped AlGaN Alloy: LSDA + U Approach

Cited by 3 publications

References 42 publications

Theoretical Investigation of Physical Properties of Eu and Er co-doped AlGaN Alloy

Theoretical Investigation of Physical Properties of Eu and Er co-doped AlGaN Alloy

Exploring the Multifunctional Properties of Tm‐Doped Al_xGa₁₋_xN Alloys: From Potoluminescence to Spintronics

Unveiling the potential of CuAl_xGa_1−xSe₂ (x = 0.25) chalcopyrite as absorbent for photovoltaic application: first-principles insights into the structural, elastic, mechanical, electronic, thermodynamic and optical properties

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Semiconductor Characteristic and Ferromagnetism in Rare Earth (Eu, Er)-Doped AlGaN Alloy: LSDA + U Approach

Cited by 3 publications

References 42 publications

Theoretical Investigation of Physical Properties of Eu and Er co-doped AlGaN Alloy

Theoretical Investigation of Physical Properties of Eu and Er co-doped AlGaN Alloy

Exploring the Multifunctional Properties of Tm‐Doped AlxGa1−xN Alloys: From Potoluminescence to Spintronics

Unveiling the potential of CuAlxGa1−xSe2 (x = 0.25) chalcopyrite as absorbent for photovoltaic application: first-principles insights into the structural, elastic, mechanical, electronic, thermodynamic and optical properties

Contact Info

Product

Resources

About

Exploring the Multifunctional Properties of Tm‐Doped Al_xGa₁₋_xN Alloys: From Potoluminescence to Spintronics

Unveiling the potential of CuAl_xGa_1−xSe₂ (x = 0.25) chalcopyrite as absorbent for photovoltaic application: first-principles insights into the structural, elastic, mechanical, electronic, thermodynamic and optical properties