Electron paramagnetic resonance of hydrogen in silicon

Gorelkinskii, Yu.V.; Nevinnyi, N. N.

doi:10.1016/0921-4526(91)90119-y

Cited by 105 publications

(29 citation statements)

References 39 publications

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“…We find that vdW interactions decrease the migration barriers of these defects, which is analogous to the case of interstitials and vacancies. Importantly, the migration barriers of H þ BC and O i by HSE þ vdW are also in agreement with experimental values [43][44][45][46][47][48]. Therefore, the decrease of defect migration barriers in semiconductors under the influence of vdW interactions seems to be a rather general phenomenon.…”

Section: H Y S I C a L R E V I E W L E T T E R Ssupporting

confidence: 76%

Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors

Wang

Tkatchenko

2013

Phys. Rev. Lett.

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We study the role of electronic structure (band gaps) and long-range van der Waals (vdW) interactions on the stability and mobility of point defects in silicon and heavier semiconductors. Density functional theory calculations with hybrid functionals that contain part of the Hartree-Fock exchange energy are essential to achieve a reasonable description of defect electronic levels, leading to accurate defect formation energies. However, these functionals significantly overestimate the experimental migration barriers. The inclusion of screened vdW interactions further improves the description of defect formation energies, significantly changes the barrier geometries, and brings migration barrier heights into close agreement with experimental values. These results suggest that hybrid functionals with vdW interactions can be successfully used for predictions in a broad range of materials in which the correct description of both the electronic structure and the long-range electron correlation is essential. The diffusion of defects in semiconductors is a fundamental process of matter transport. Defects are abundant in essentially all real materials and they often significantly modify the electronic, optical, and magnetic properties of solids. For example, the electron spin of donors in Si and vacancy defects in SiC have been investigated for their possible use as components of quantum devices [1,2]. Therefore, the study of defects is important from both fundamental and technological points of view.Here we focus on understanding the interplay between electronic structure and nonlocal correlation effects for the fundamental benchmark case of intrinsic point defects in bulk Si and heavier semiconductors. Two kinds of native point defects in Si, self-interstitials and vacancies, have been intensively investigated both experimentally and theoretically. However, the understanding of self-diffusion in Si remains incomplete, despite decades of seminal work on the subject . Using secondary ion mass spectrometry (SIMS), two groups obtained identical conclusions that the vacancies mechanism is preferred over the interstitials mechanism in self-diffusion at low temperature while the interstitials mechanism can be dominant at high temperature [5,6]. Correspondingly, the diffusion activation energies (sum of the formation energy and migration barrier [14][15][16][17][18][19][20][21][22][23]; however, the computation of point defect properties is still fraught with difficulties. Density functional theory (DFT) calculations with the local-density approximation (LDA) or generalized gradient approximation (GGA) usually underestimate defect formation energies due to the electron self-interaction error. Furthermore, both LDA and GGA miss the long-range van der Waals (vdW) interactions for nonhomogeneous electron densities. Nevertheless, it is remarkable that GGAs often produce fairly good results for migration barrier heights of point defects [24]. Hybrid DFT functionals mitigate the electron self-interaction error, and yield defect for...

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Section: H Y S I C a L R E V I E W L E T T E R Ssupporting

confidence: 76%

Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors

Wang

Tkatchenko

2013

Phys. Rev. Lett.

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“…The AA9 EPR centre attributed to bond centred hydrogen was first detected as the analogous muon centre using muon spin spectroscopy [43,41]. Subsequently, the same defect was detected in low temperature proton implanted Si [35].…”

Section: Interstitial Hydrogenmentioning

confidence: 99%

“…[28] Expt. 1998 Budde [34] Experimental information on interstitial H has come chiefly from EPR [35], channelling [36], DLTS [29,37,38,39,40], FTIR [34] and from muon spin-polarisation [41,19,42]. The AA9 EPR centre attributed to bond centred hydrogen was first detected as the analogous muon centre using muon spin spectroscopy [43,41].…”

Section: Interstitial Hydrogenmentioning

confidence: 99%

The Interaction of Hydrogen with Deep Level Defects in Silicon

Jones

Coomer²,

Goss³

et al. 1999

SSP

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“…It appears in proton-implanted Si : H samples following subsequent anneals at 300 to 500 C when two related levels at E c ± ± 0.06 eV and E c ± ± 0.1 eV are observed [2]. It was shown that the defect is a double donor with a ground spin-singlet state and that its concentration can exceed 10 16 cm ± ±3 and may be reversibly changed by quenching from 70 to 300 C to room temperature in water [3,4]. The quenching does not lead to a displacement or splitting of any IR absorption lines associated with local vibrational Si±H modes related to the H-donor.…”

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confidence: 95%

Excited States of a Hydrogen-Intrinsic Defect-Related Double Donor in Silicon

Tokmoldin

Mukashev

1998

phys. stat. sol. (b)

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IR absorption due to electronic excitations of a hydrogen-intrinsic defect-related double donor (H-donor) in proton-implanted silicon is studied. It is shown that a broad feature at about 600 cm ± ±1 is due to the ionization of the E s % E c ± ± 0.1 eV and E t % E c ± ± 0.06 eV levels while the 375 cm ± ±1 band is related to the E s 3 E t excitation. It is concluded that the E s and E t levels are connected with ground spin-singlet and excited spin-triplet neutral states of the H-donor. An analysis of Si±H bondstretching and bond-bending local vibrational modes allows us to suggest that the H-donor is an interstitial-type complex with two possible configurations with C 2 /C s -or C 2v -symmetry. Introduction. A hydrogen-intrinsic defect-related shallow donor (H-donor)[1] is a mysterious defect in silicon. It appears in proton-implanted Si : H samples following subsequent anneals at 300 to 500 C when two related levels at E c ± ± 0.06 eV and E c ± ± 0.1 eV are observed [2]. It was shown that the defect is a double donor with a ground spin-singlet state and that its concentration can exceed 10 16 cm ± ±3 and may be reversibly changed by quenching from 70 to 300 C to room temperature in water [3,4]. The quenching does not lead to a displacement or splitting of any IR absorption lines associated with local vibrational Si±H modes related to the H-donor.In [5] we reported free-carrier IR absorption and electronic excitations related to the H-donor and found that its formation and annealing correlate with those for the 2107 and 2122 cm ± ±1 Si±H stretching bands which were tentatively assigned to V 2 H 4 . Two C 2h -and C 2 -isomers of V 2 H 4 in the VH 2 È VH 2 configuration may be converted into each other by means of internal rotation around the h111i axis. The local Si±H modes of the isomers may coincide due to the stronger Si±H interaction in the vicinity of one vacant site in comparison with the interaction of the VH 2 structural units. Electronic properties of V 2 H 4 may be reversibly changed by quenching. This was the reason for identifying the H-donor with V 2 H 4 . However, our recent IR studies [6] of local Si±H vibrational spectra showed that the quenching independence of the local Si±H modes may also take place for interstitialtype complexes. In this paper new data on the H-donor excited states and configurations are presented. Another acceptor-type H-related complex that acts as a compensating center is also considered.

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Electron paramagnetic resonance of hydrogen in silicon

Cited by 105 publications

References 39 publications

Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors

Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors

The Interaction of Hydrogen with Deep Level Defects in Silicon

Excited States of a Hydrogen-Intrinsic Defect-Related Double Donor in Silicon

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