Electronic and magnetic properties of defect complexes in Eu-doped GaN: First-principles calculations

Su, H. L.; Wang, Tianxing; Hou, Zhentao; Liu, Heyan; Liu, Caichi; Lü, Ying

doi:10.1016/j.physb.2018.04.040

Cited by 3 publications

(1 citation statement)

References 33 publications

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“…On the theory side, calculations for Eu-doped GaN were carried out by several research groups using densityfunctional theory (DFT) based methods, including the local-density approximation (LDA) or self-interaction corrected LDA, the generalized gradient approximation (GGA), and GGA+U , and LDA+U within a DFT-based tight-binding approach [33][34][35][36][37][38][39][40][41]. These studies provided useful information on the structural and electronic properties but limited data on defect structure and energetics.…”

Section: Introductionmentioning

confidence: 99%

Tuning the valence and concentration of europium and luminescence centers in GaN through co-doping and defect association

Hoang

2020

Preprint

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Defect physics of Eu-doped GaN is investigated using first-principles hybrid density-functional defect calculations. This includes the interaction between the rare-earth dopant and native defects (Ga and N vacancies) and other impurities (O, Si, C, H, and Mg) unintentionally present or intentionally incorporated into the host material. While the trivalent Eu 3+ ion is often found to be predominant when Eu is incorporated at the Ga site in wurtzite GaN, the divalent Eu 2+ is also stable and found to be predominant in a small range of Fermi-level values in the band-gap region. The Eu 2+ /Eu 3+ ratio can be tuned by tuning the position of Fermi level and through defect association. We find co-doping with oxygen can facilitate the incorporation of Eu into the lattice. The unassociated EuGa is an electrically and optically active defect center and its behavior is profoundly impacted by local defect-defect interaction. Among the Eu-related defects, we identify complexes such as EuGa-ON, EuGa-SiGa, EuGa-Hi, EuGa-MgGa, and EuGa-ON-MgGa as efficient defect-related Eu 3+ centers for non-resonant excitation. This work calls for a re-assessment of certain assumptions regarding specific defect configurations previously made for Eu-doped GaN and further investigation into the origin of the photoluminescence hysteresis observed in (Eu,Mg)-doped samples.

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Section: Introductionmentioning

confidence: 99%

Tuning the valence and concentration of europium and luminescence centers in GaN through co-doping and defect association

Hoang

2020

Preprint

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Enhancing Electronic and Magnetic Properties in Eu‐Doped GaN Nanowires via p‐f Hybridization of Eu‐Defect Complexes

Gudelli,

Aravindh S,

Roqan

2024

Advcd Theory and Sims

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Density functional theory (DFT) is employed based on the generalized gradient approximation (GGA), including the Hubbard (U) parameter, to investigate the modification of the electronic properties of GaN nanowires (NWs) by Eu dopants introduced via Eu‐associated defect complexes to explore the origin of magnetic characteristics. These findings show that incorporating Eu dopants, including Eu‐intrinsic defect complexes, in GaN NWs leads to a significant change in the electronic properties of GaN, as evident from p‐f state hybridization, resulting in unique magnetic characteristics. However, while Ga‐vacancies (VGa) in Eu‐doped GaN NWs impart a significant magnetic moment on N atoms, N‐vacancies (VN) produce a negligible effect on the magnetic properties of NWs. To predict the magnetic exchange effect, two Eu3+ ions are introduced in the NWs, showing that the complex with two Eu atoms and Ga‐vacancy (2Eu‐VGa) induces stable ferromagnetism above room temperature.

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Tuning the valence and concentration of europium and luminescence centers in GaN through co-doping and defect association

Hoang

2021

Phys. Rev. Materials

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Electronic and magnetic properties of defect complexes in Eu-doped GaN: First-principles calculations

Cited by 3 publications

References 33 publications

Tuning the valence and concentration of europium and luminescence centers in GaN through co-doping and defect association

Tuning the valence and concentration of europium and luminescence centers in GaN through co-doping and defect association

Enhancing Electronic and Magnetic Properties in Eu‐Doped GaN Nanowires via p‐f Hybridization of Eu‐Defect Complexes

Tuning the valence and concentration of europium and luminescence centers in GaN through co-doping and defect association

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