<i>Ab initio</i>density-functional supercell calculations of hydrogen defects in cubic SiC

Aradi, Bálint; Gali, Ádám; Deák, Péter; Lowther, J. E.; Son, N. T.; Janzén, Erik; Choyke, W. J.

doi:10.1103/physrevb.63.245202

Cited by 112 publications

(71 citation statements)

References 51 publications

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“…In the case of defects with occupied states in the gap the error due to defect band dispersion is corrected for, as described in Ref. 19. Using the total energy of the perfect and defective supercells, the formation energy and relative stabilities of the defects can be calculated.…”

Section: Model and Calculational Methodsmentioning

confidence: 99%

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Isolated oxygen defects in3C- and4H-SiC: A theoretical study

et al. 2002

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Ab initio calculations in the local-density approximation have been carried out in SiC to determine the possible configurations of the isolated oxygen impurity. Equilibrium geometry and occupation levels were calculated. Substitutional oxygen in 3C-SiC is a relatively shallow effective mass like double donor on the carbon site (O C ) and a hyperdeep double donor on the Si site (O Si ). In 4H-SiC O C is still a double donor but with a more localized electron state. In 3C-SiC O C is substantially more stable under any condition than O Si or interstitial oxygen (O i ). In 4H-SiC O C is also the most stable one except for heavy n-type doping. We propose that O C is at the core of the electrically active oxygen-related defect family found by deep level transient spectroscopy in 4H-SiC. The consequences of the site preference of oxygen on the SiC/SiO 2 interface are discussed.

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Section: Model and Calculational Methodsmentioning

confidence: 99%

“…An a posteriori correction was applied to make up for this LDA ''gap error'' as explained in Ref. 19. Another source of inaccuracy in the relative stabilities arises because of the limitations of our planewave supercell code to spin-unpolarized calculations and because of the lack of a charge correction.…”

Section: Model and Calculational Methodsmentioning

confidence: 99%

Isolated oxygen defects in3C- and4H-SiC: A theoretical study

et al. 2002

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“…In addition, determining the adiabatic charge transition levels, i.e., ionization energies is also crucial to study the stability window of a given charge state of the defect that is applied as a qubit. We calculated the formation energies as 25,26 …”

Section: B Formation Energies and Charge Transition Levelsmentioning

confidence: 99%

Characterization and formation of NV centers in 3C, 4H , and 6H SiC: An ab initio study

et al. 2017

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Fluorescent paramagnetic defects in solids have become attractive systems for quantum information processing in the recent years. One of the leading contenders is the negatively charged nitrogen-vacancy defect in diamond with visible emission but alternative solution in technologically mature host is an immediate quest for many applications in this field. It has been recently found that various polytypes of silicon carbide (SiC), that are standard semiconductors with wafer scale technology, can host nitrogen-vacancy defect (NV) that could be an alternative qubit candidate with emission in the near infrared region. However, it is much less known about this defect than its counterpart in diamond. The inequivalent sites within a polytype and the polytype variations offer a family of NV defects. However, there is an insufficient knowledge on the magneto-optical properties of these configurations. Here we carry out density functional theory calculations, in order to characterize the numer ous forms of NV defects in the most common polytypes of SiC including 3C, 4H and 6H, and we also provide new experimental data in 4H SiC. Our calculations mediate the identification of individual NV qubits in SiC polytypes. In addition, we discuss the formation of NV defects in SiC with providing detailed ionization energies of NV defect in SiC which reveals the critical optical excitation energies for ionizing this qubits in SiC. Our calculations unravel the challenges to produce NV defects in SiC with a desirable spin bath.

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“…It is instructive to discuss the electronic structure of M Si and M Si -C vac defects before providing their calculated geometries and formation energies because the formation energy may depend on stoichiometry of SiC and the charge state of the defect provided by the actual position of the Fermi level [24]. The early first row M Si defects were already analyzed in Ref.…”

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Asymmetric Split-Vacancy Defects in SiC Polytypes: A Combined Theoretical and Electron Spin Resonance Study

et al. 2011

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Transition metal defects were studied in different polytypes of silicon carbide (SiC) by ab initio supercell calculations. We found asymmetric split-vacancy (ASV) complexes for these defects that preferentially form at only one site in hexagonal polytypes, and they may not be detectable at all in cubic polytype. Electron spin resonance study demonstrates the existence of ASV complex in niobium doped 4H polytype of SiC.Funding Agencies|Swedish Foundation for Strategic Research||Swedish Research Council||Swedish Energy Agency||Swedish National Infrastructure for Computing|SNIC 011/04-8SNIC001-10-223|Knut and Alice Wallenberg Foundation|

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Ab initiodensity-functional supercell calculations of hydrogen defects in cubic SiC

Cited by 112 publications

References 51 publications

Isolated oxygen defects in3C- and4H-SiC: A theoretical study

Isolated oxygen defects in3C- and4H-SiC: A theoretical study

Characterization and formation of NV centers in 3C, 4H , and 6H SiC: An ab initio study

Asymmetric Split-Vacancy Defects in SiC Polytypes: A Combined Theoretical and Electron Spin Resonance Study

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