Nonlocal host isotope effect in silicon: High-resolution spectroscopy of the 29 cm<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msup><mml:mrow /><mml:mrow><mml:mo>−</mml:mo><mml:mn>1</mml:mn></mml:mrow></mml:msup></mml:math>oxygen vibrational line

Laßmann, Kurt; Gorshunov, B.; Жукова, Е. С.; Korolev, P. S.; Калинушкин, В. П.; Плотниченко, В. Г.; Абросимов, Н. В.; Сенников, П. Г.; Pohl, H.‐J.; Dressel, Martin

doi:10.1103/physrevb.86.075201

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“…As noted in Ref. [93], the above picture is reminiscent of the vibrational spectra of interstitial oxygen, which also involves a stretching mode of a three-center Si-O-Si unit coupled to a two-dimensional low frequency mode of the order of 30 cm −1 , involving the motion of oxygen in the (111) plane [96][97][98].…”

Section: A On the Nature Of The Acceptor-h Bondingmentioning

confidence: 80%

“…Further progress in the understanding the low-frequency motion of BH could however be attained by construction of the potential, partially by first-principles and fitting to experimental data, and solving the anharmonic Schrödinger equation. This approach has been successful in the description of the rotovibrational motion of bond centered interstitial oxygen in Si [96][97][98].…”

Section: Discussionmentioning

confidence: 99%

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Theory of reactions between hydrogen and group-III acceptors in silicon

et al. 2023

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The thermodynamics of several reactions involving atomic and molecular hydrogen with group-III acceptors is investigated. The results provide a first-principles-level account of thermally-and carrier-activated processes involving these species. Acceptor-hydrogen pairing is revisited as well. We present a refined physicochemical picture of long-range migration, compensation effects, and short-range reactions, leading to fully passivated ≡ Si-H • • • X ≡ structures, where X is a group-III acceptor element. The formation and dissociation of acceptor-H and acceptor-H 2 complexes is considered in the context of Light and elevated Temperature Induced Degradation (LeTID) of silicon-based solar cells. Besides explaining observed trends and answering several fundamental questions regarding the properties of acceptor-hydrogen pairing, we find that the BH 2 complex is a by-product along the reaction of H 2 molecules with boron toward the formation of BH pairs (along with subtraction of free holes). The calculated changes in Helmholtz free energies upon the considered defect reactions, as well as activation barriers for BH 2 formation/dissociation (close to ∼ 1 eV) are compatible with the experimentally determined activation energies of degradation/recovery rates of Si:B-based cells during LeTID. Dihydrogenated acceptors heavier than boron are anticipated to be effective-mass-like shallow donors, and therefore, unlikely to show similar non-radiative recombination activity.

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