Cluster calculation of boron impurities in cubic SiC, substituting for Si and C sites

Petrenko, T.L.; Teslenko, V. V.; Bugaǐ, A. A.; Khavryutchenko, V.; Klimov, A. A.

doi:10.1088/0268-1242/11/9/007

Cited by 9 publications

(7 citation statements)

References 29 publications

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“…Comparison of our semiempirical results for B Si with those of the cluster calculation by Petrenko et al (1996) is unfeasible because either their calculated A Si and B Si,zz have opposite signs, in disagreement with experiment which yields the same sign for these quantities, or they have misassigned some of their axes. While they attribute the smallest calculated and observed component of B Si to the y axis, which would agree with our results, it is unclear how their axes are defined.…”

Section: Semi-empirical Analysis Of B In Sic Hyperfine Datamentioning

confidence: 67%

“…Currently available hf data on the boron impurity centre in 6H-SiC is sufficient for a semi-empirical analysis that provides such useful information as the unpaired spin distribution in this centre, the s-p hybridization of the orbitals hosting this spin, and the displacements of the axial carbon and boron atoms from their normal sites in the perfect SiC crystal lattice. Such semi-empirical treatments can be a useful complement to cluster calculations such as the one performed on this centre (Petrenko et al 1996), because their lack of rigor is compensated for by the simple physical pictures they provide. These methods also are useful for analysing EPR results in cases where cluster calculations are unavailable.…”

Section: Semi-empirical Analysis Of B In Sic Hyperfine Datamentioning

confidence: 99%

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EPR and ENDOR investigations of B acceptors in 3C-, 4H- and 6H-silicon carbide

Greulich‐Weber

Feege

Kalabukhova

et al. 1998

Semicond. Sci. Technol.

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The shallow boron acceptors in 3C-, 4H-and 6H-SiC were investigated with electron paramagnetic resonance (EPR) at high frequency (142 GHz) providing a precise knowledge of the electronic g tensors. The hyperfine (hf) interactions of the boron acceptor on the hexagonal site and the quasi-cubic site in 4H-SiC were determined precisely with electron nuclear double resonance (ENDOR). The 11 B hf interactions and superhyperfine (shf) interactions with surrounding 29 Si and 13 C neighbours were interpreted within a semiempirical analysis. The microscopic model suggested from the EPR and ENDOR results and from the semiempirical analysis is as follows: the shallow boron acceptors have the same electronic structure in 6H-, 4H-and 3C-SiC and have to be viewed as B-induced C acceptors. The hole is located in the connection line between B Si and the adjacent C. Depending on the microwave frequency used in the measurements the hole at the quasi-cubic site defects experiences a thermally activated motion about the hexagonal crystal axis at high temperatures.

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Section: Semi-empirical Analysis Of B In Sic Hyperfine Datamentioning

confidence: 67%

Section: Semi-empirical Analysis Of B In Sic Hyperfine Datamentioning

confidence: 99%

EPR and ENDOR investigations of B acceptors in 3C-, 4H- and 6H-silicon carbide

Greulich‐Weber

Feege

Kalabukhova

et al. 1998

Semicond. Sci. Technol.

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“…Subsequent studies of Petrenko et al [32], now using a semi-empirical modified neglect of diatomic overlap method, also supported a pronounced off-site location for B Si in SiC. The crystalline host was approximated as a hydrogen saturated spherical cluster of ∼90 SiC atoms (3C phase).…”

Section: A Boron On the Silicon Site: Shallow Boronmentioning

confidence: 86%

“…With the emergence of first-principles local density functional supercell calculations, a fourfold coordinated structure for B Si with effective-mass character became favored, suggesting that the findings of Ref. [32] resulted from limitations of the method employed. For instance, one could argue that due to quantum confinement and underscreening effects, the band gap of the small clusters was rather wide.…”

Section: A Boron On the Silicon Site: Shallow Boronmentioning

confidence: 99%

“…While early semi-empirical Hartee-Fock calculations using small H-terminated SiC clusters predicted that B Si adopts an off-center configuration [31,32], subsequent supercell calculations within the local density approximation (LDA) to density functional theory (DFT) led to ambiguous conclusions. Accordingly, some authors justified the off-site location of B Si with a Jahn-Teller (JT) effect [16,33].…”

Section: Introductionmentioning

confidence: 99%

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Theory of shallow and deep boron defects in 4H-SiC

Torres,

Capan,

Coutinho

2023

Preprint

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Despite advances toward improving the quality of 𝑝-type 4H-SiC substrates and layers, we still have no model capable of accounting for the multitude of boron-related optical, junction, and paramagnetic resonance experiments available in the literature. A conspicuous puzzle is the observation of two shallow boron defects with rather distinct axial orientations as found by electron paramagnetic resonance (EPR) and electron nuclear double resonance (ENDOR) data. This feature is not observed in material doped with other group-III elements. Another open issue involves conflicting conclusions from photoluminescence and EPR studies of a deeper boron center, which has been linked to rather distinct models, either based on substitutional or vacancy-related boron defects. We unlock these and other problems by means of first-principles calculations, where the temperature-dependent stability, the electronic activity, and the paramagnetic response of boron defects in 4H-SiC are investigated.

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EPR and ENDOR Investigations of Shallow Impurities in SiC Polytypes

Greulich‐Weber

1997

phys. stat. sol. (a)

142

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Investigations of nitrogen donors in 6H‐, 4H‐ and 3C‐SiC using conventional electron paramagnetic resonance (EPR), electron nuclear double resonance (ENDOR) and optical detection of EPR and ENDOR as well as optical absorption and emission spectroscopy are reviewed and critically discussed. An attempt is presented to interpret the experimentally found large differences in hyperfine interactions of the 14N nuclei on the various inequivalent sites in the different polytypes of SiC in terms of valley–orbit splittings and “central‐cell corrections” in the framework of the effective mass theory (EMT). P‐doping by neutron transmutation in 6H‐SiC resulted in various P‐related EPR spectra previously associated with shallow P donors and P–vacancy complexes. In analogy to the new interpretation of the N donor spectra in various polytypes, it is proposed that all P‐related spectra found hitherto in 6H‐SiC are due to isolated P donors in ground and excited EMT states. A detailed discussion is presented of the electronic structure of B acceptors, as determined by EPR and in particular by ENDOR investigations: The B atom itself has only very little unpaired hole density, while the hole resides mainly on a neighbouring relaxed C atom B acceptors have a rather “deep” character and pronounced dynamical properties. A discussion of the present understanding of the so‐called deep B centre (D centre) is also given. In contrast to B, the Al acceptor behaves as expected from the effective mass theory. It shows, however, two optical absorption bands identified by optical detection of EPR which are related to an ionization transition to the valence band and another transition, probably to a V impurity.

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Cluster calculation of boron impurities in cubic SiC, substituting for Si and C sites

Cited by 9 publications

References 29 publications

EPR and ENDOR investigations of B acceptors in 3C-, 4H- and 6H-silicon carbide

EPR and ENDOR investigations of B acceptors in 3C-, 4H- and 6H-silicon carbide

Theory of shallow and deep boron defects in 4H-SiC

EPR and ENDOR Investigations of Shallow Impurities in SiC Polytypes

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