Electronic structure of the N donor center in 4<i>H</i>-SiC and 6<i>H</i>-SiC

Duijn-Arnold, A. van; Zondervan, Rob; Schmidt, Jan; Баранов, П. Г.; Мохов, Е. Н.

doi:10.1103/physrevb.64.085206

Cited by 42 publications

(65 citation statements)

References 27 publications

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“…Apart from the study of N x centers, the identification of the super hf (shf) interactions with silicon ( 29 Si) and carbon ( for nitrogen on the quasi-cubic sites has been performed. Since nitrogen ENDOR spectra at the low frequency region have already been carefully studied in [8,9], the work is focused on the higher-frequency part of ENDOR spectrum to search for the larger shf interactions which were not observed in these previous ENDOR and EPR studies of n-type 6H-SiC [8,9] but were already found for nearestneighbor 29 Si atoms of N c in n-type 4H-SiC [10,11].…”

mentioning

confidence: 99%

Spin‐coupling and hyperfine interaction of the nitrogen donors in 6H‐SiC

Савченко

Kalabukhova

Kiselev

et al. 2009

Physica Status Solidi (b)

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The X‐, Q‐band field‐sweep electron spin echo (FS ESE) study of n‐type 6H‐SiC wafers shows besides the well known hyperfine (hf) triplet lines of 14N on two quasi‐cubic (Nc1, Nc2) and hexagonal (Nh) sites additional triplet lines (Nx) of comparatively low intensity with a g ‐tensor of about the average value of the Nc2 and Nh spectrum at 4.2 K. The Nx triplet has half of the hf splitting with respect to the nitrogen residing at cubic sites Nc2. Pulsed electron nuclear double resonance (ENDOR) measurements performed on the Nx EPR triplet line demonstrate that there is an efficient spin‐coupling between Nh and Nx nitrogen related centers. The Nx triplet lines were attributed to distant donor Nc–Nh pairs between nitrogen atoms residing at quasi‐cubic and hexagonal sites having a total electron spin S = 1, which were found before in n‐type 4H‐SiC. Based on Q‐band FS ESE and X‐band pulsed ENDOR measurements the values of the hf interaction for Nc1, Nc2 were reassigned with respect to the assignment accepted hitherto.The super hyperfine (shf) interaction with neighboring atoms of nitrogen on the quasi‐cubic lattice sites was studied by FS ESE and pulsed ENDOR. The new shf lines due to 29Si and 13C atoms with large shf interaction which were not observed previously were found in nitrogen FS ESE and ENDOR spectra. One of them, with the largest shf splitting (23.12 MHz), were attributed to the 29Si atoms along the c‐axis in nearest‐neighbor positions of nitrogen on the quasi‐cubic sites which unambiguously confirms that nitrogen substitute carbon lattice site in 6H‐SiC. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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confidence: 99%

Spin‐coupling and hyperfine interaction of the nitrogen donors in 6H‐SiC

Савченко

Kalabukhova

Kiselev

et al. 2009

Physica Status Solidi (b)

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“…In contrast, in Ref. 12, less than 4 MHz isotropic hf constants were obtained for Si and less than 10 MHz for C atoms. They explained this contradiction by the strong overlap of the Si and C signals.…”

Section: Resultsmentioning

confidence: 83%

“…10-14) are contradictory. In 4 H SiC for N C (k), Duijn-Arnold et al 12 find that the hf interaction with Si atoms is larger than that with C atoms; whereas in a later study, 11 considerably large hf interaction can be found for a single Si atom along the c axis and for C atoms located in the outer shells. For N C (h), experimental results on Si or C atoms were not available because the EPR signals for ENDOR measurement were too weak.…”

Section: Introductionmentioning

confidence: 98%

“…For N C (h), experimental results on Si or C atoms were not available because the EPR signals for ENDOR measurement were too weak. In 6 H SiC, Duijn-Arnold et al 12 observe that the spin density is localized mainly on C atoms not only for the quasi-cubic sites but also for the N C (h), and no strong hf interaction is found with Si atoms. For the quasi-cubic N donors, Savchenko et al 13 find the strongest hf interaction with Si atoms close to the N donor, however considerable hf interaction is obtained for C atoms too.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical and electron paramagnetic resonance studies of hyperfine interaction in nitrogen doped 4H and 6H SiC

Szász

Trinh

Són

et al. 2014

Journal of Applied Physics

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Motivated by recent experimental findings on the hyperfine signal of nitrogen donor (N C ) in 4 H and 6 H SiC, we calculate the hyperfine tensors within the framework of density functional theory. We find that there is negligible hyperfine coupling with 29 Si isotopes when N C resides at h site both in 4 H and 6 H SiC. We observe measurable hyperfine coupling to a single 29 Si at k site in 4 H SiC and k 1 site in 6 H SiC. Our calculations unravel that such 29 Si hyperfine coupling does not occur at k 2 site in 6 H SiC. Our findings are well corroborated by our new electron paramagnetic resonance studies in nitrogen doped 6 H SiC. V C 2014 AIP Publishing LLC. [http://dx

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“…Whereas nowadays supercell calculations of up to 1000 atoms nicely describe the ionization energies, the quantitative description of the spatial distribution of the wave function still remains a challenge. We will illustrate this problem taking conduction electrons in 4H-SiC as an example: Here, the delocalization of the electron wave function can be characterized by an effective Bohr radius of about 13 Å [52]. As a consequence, only 30% of the donor electron are found in a region containing 750 atoms around the donor atom (see also Fig.…”

Section: 3mentioning

confidence: 98%

Ab initio Green's function calculation of hyperfine interactions for shallow defects in semiconductors

Gerstmann

2010

Physica Status Solidi (b)

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The structural identification of shallow defects and the control of their concentration is one of the key ingredients in semiconductor technology. Electron paramagnetic resonance (EPR) is the most sensitive experimental technique to address this problem, but requires comparative theoretical simulation of the microscopic structures. Whereas the standard supercell approach provides an accurate first principles analysis of localized deep defects, the wave function of shallow dopants often extends over several thousands of atoms and has to be treated in an empirical one-particle approach, the effective mass approximation (EMA). We report that modelling the shallow defects via a Green's functions approach allows an ab inito description of the so-called central-cell correction to EMA that accounts for the specific local part of the potential. The spatial distribution of the donor wave functions comes out within an accuracy that allows a prediction of hyperfine interactions including the Kohn-Luttinger oscillations within the ligand hyperfine structure -an effect that in quantum computing plays a key role in the control of the exchange coupling of qubits in semiconductors. For phosphorus in silicon, we show that in strained material these Kohn-Luttinger oscillations are partially suppressed. Our results indicate that in contrast to the prediction of the EMA, there exists no high-stress limit for the reduction of the central P-related hf splitting. The application of the approach onto donors in SiC confirms an incorporation of the P atoms onto both, the silicon as well as the carbon sublattice, if the donors are incorporated far away from thermal equilibrium.

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Electronic structure of the N donor center in 4H-SiC and 6H-SiC

Cited by 42 publications

References 27 publications

Spin‐coupling and hyperfine interaction of the nitrogen donors in 6H‐SiC

Spin‐coupling and hyperfine interaction of the nitrogen donors in 6H‐SiC

Theoretical and electron paramagnetic resonance studies of hyperfine interaction in nitrogen doped 4H and 6H SiC

Ab initio Green's function calculation of hyperfine interactions for shallow defects in semiconductors

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