Hybrid Density Functional Theory Study of Substitutional Gd in ß-Ga2O3

Welch, Eric; Borges, Pablo D.; Scolfaro, L. M. R.

doi:10.2139/ssrn.4173975

Cited by 2 publications

(2 citation statements)

References 34 publications

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“…The optimized unit cell from our previous work was used as a starting point to build the 120 atom (1 × 3 × 2) supercells for our hDFT simulations [42]. Varying sized supercells were tested with difficulty in convergence for smaller supercells (n atoms < 120), validating the need for a larger, nearly cubic supercell [19].…”

Section: Resultsmentioning

confidence: 99%

Indium defect complexes in (In _x Ga_1−x)₂O₃: a combined experimental and hybrid density functional theory study

Welch,

Talukder,

Martins

et al. 2024

J. Phys. D: Appl. Phys.

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Indium defects in small concentration (InxGa1-x)2O3 were studied using a combination of spectroscopic and magnetic measurements on thin films varying the indium concentration, coupled with hybrid density functional theory simulations using the supercell method. X-ray diffraction spectra along with Tauc plots and density of states plots reveal a decrease (increase) in the electronic band gap (interlayer lattice spacing) due to the inclusion of indium in monoclinic Ga2O3, while room-temperature Hall measurements show an increase in n-type conductivity. Formation energy calculations reveal that the defect complex of substitutional indium at the octahedrally coordinated cation site (InGa) coupled with an indium interstitial (Ini) in the largest Ga-O cavity in the bulk (ia), where the two impurities are a maximal distance away in the unit cell, results in the lowest formation energy across much of the electronic band gap; near the conduction band edge the single InGa defect becomes the lowest energy defect, though. These calculations help shed light on the impurity band enhanced, n-type conductivity increase due to small concentration indium doping in Ga2O3 as seen in the spectroscopic/magnetic measurements.

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Section: Resultsmentioning

confidence: 99%

Indium defect complexes in (In _x Ga_1−x)₂O₃: a combined experimental and hybrid density functional theory study

Welch,

Talukder,

Martins

et al. 2024

J. Phys. D: Appl. Phys.

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“…7 Defects in the crystal structure can significantly affect the performance and reliability of devices based on Ga 2 O 3 . 13 In the monoclinic compound with low symmetry, several point defects need to be considered for vacancy and substitution studies, and in addition, interstitial sites, which can be occupied by neutral or charged atoms, must also be considered. According to the literature, some primary defects are considered to be electrically active.…”

Section: Introductionmentioning

confidence: 99%

Point Defects in Silicon-Doped β-Ga₂O₃: Hybrid-DFT Calculations

Shokri,

Melikhov,

Syryanyy

et al. 2023

ACS Omega

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In this work, hybrid density functional theory calculations are used to evaluate the structural and electronic properties and formation energies of Si-doped β-Ga2O3. Overall, eight interstitial (Sii) and two substitutional (SiGa) positions are considered. In general, our results indicate that the formation energy of such systems is significantly influenced by the charge state of the defect. It is confirmed that it is energetically more favorable for the substitution process to proceed under Ga-poor growth conditions than under Ga-rich growth conditions. Furthermore, it is confirmed that the formation of SiGaI with a tetrahedral coordination geometry is more favorable than the formation of SiGaII with an octahedral one. Out of all considered interstitial positions, due to the negative formation energy of the Si +3 charge state at i8 and i9 interstitial positions over the wide range of Fermi energy, this type of defect can be spontaneously stable. Finally, due to a local distortion caused by the presence of the interstitial atom as well as its charge state, these systems obtain a spin-polarized ground state with a noticeable magnetic moment.

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Hybrid Density Functional Theory Study of Substitutional Gd in ß-Ga2O3

Cited by 2 publications

References 34 publications

Indium defect complexes in (In _x Ga_1−x)₂O₃: a combined experimental and hybrid density functional theory study

Indium defect complexes in (In _x Ga_1−x)₂O₃: a combined experimental and hybrid density functional theory study

Point Defects in Silicon-Doped β-Ga₂O₃: Hybrid-DFT Calculations

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Hybrid Density Functional Theory Study of Substitutional Gd in ß-Ga2O3

Cited by 2 publications

References 34 publications

Indium defect complexes in (In x Ga1−x )2O3: a combined experimental and hybrid density functional theory study

Indium defect complexes in (In x Ga1−x )2O3: a combined experimental and hybrid density functional theory study

Point Defects in Silicon-Doped β-Ga2O3: Hybrid-DFT Calculations

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Indium defect complexes in (In _x Ga_1−x)₂O₃: a combined experimental and hybrid density functional theory study

Indium defect complexes in (In _x Ga_1−x)₂O₃: a combined experimental and hybrid density functional theory study

Point Defects in Silicon-Doped β-Ga₂O₃: Hybrid-DFT Calculations