An LCAOMOSCF calculation of the infrared spectra of SiHSi three center bonds in aSi:H

Zacher, Robert A.; Allen, Leland C.; Licciardello, D.C.

doi:10.1016/0022-3093(86)90074-8

Cited by 7 publications

(3 citation statements)

References 11 publications

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“…Although these authors supposed that H could only be inserted into the weak or extra-long Si-Si bonds that pre-exist in a random network, their algebraic combination of atomic orbitals is essentially equivalent to the molecular-orbital description of Cox and Symons (1986a). It is true that their notion of a neutral threecentre bond was later withdrawn (Zacher et al 1986), on the basis of rather low spin densities in a-Si : H as measured by ESR, and also in the belief that it would not form for Si-Si distances less than 0.4 nm! 19 Nonetheless, it is regrettable that these papers seem to have gone virtually unnoticed, both by the crystalline-silicon and µSR communities.…”

Section: Metastability: Cage-centred and Bond-centred Muoniummentioning

confidence: 99%

Muonium as a model for interstitial hydrogen in the semiconducting and semimetallic elements

2009

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Although the interstitial hydrogen atom would seem to be one of the simplest defect centres in any lattice, its solid state chemistry is in fact unknown in many materials, not least amongst the elements. In semiconductors, the realization that hydrogen can profoundly influence electronic properties even as a trace impurity has prompted its study by all available means-but still only in the functionally important or potentially important materials-for the elements, Si, Ge and diamond. Even here, it was not studies of hydrogen itself but of its pseudo-isotope, muonium, that first provided the much needed microscopic pictures of crystallographic site and local electronic structure-now comprehensively confirmed by ab initio computation and such data as exists for monatomic, interstitial hydrogen centres in Si. Muonium can be formed in a variety of neutral paramagnetic states when positive muons are implanted into non-metals. The simple trapped atom is commonly only metastable. It coexists with or reacts to give defect centres with the unpaired electron in somewhat more extended orbitals. Indications of complete delocalization into effective mass states are discussed for B, α-Sn, Bi and even Ge, but otherwise all the muonium centres seen in the elemental semiconductors are deep and relatively compact. These are revealed, distinguished and characterized by µSR spectroscopy-muon spin rotation and resonance informing on sites and spin-density distributions, muon spin relaxation on motional dynamics and charge-state transitions.This Report documents the progress of µSR studies for all the semiconductors and semimetals of the p-block elements, Groups III-VI of the Periodic Table . The striking spectra and originally unanticipated results for Group IV are for the most part well known but deserve summarizing and updating; the sheer diversity of muonium states found is still remarkable, especially in carbon allotropes. The interplay of crystallographic site and charge state in Si and Ge at high temperatures, or under illumination, reflects the capture and loss of charge carriers that should model the electrical activity of monatomic hydrogen but still challenges theoretical descriptions. Spin-flip scattering of conduction electrons by the paramagnetic centres is revealed in heavily doped n-type material, as well as some modification of the local electronic structures. The corresponding spectroscopy for the solid elements of Groups III, V and VI is rather less well known and is reviewed here for the first time; a good deal of previously unpublished data is also included. Theoretical expectations and computational modelling are sparse, here. Recent results for B suggest a relatively shallow centre with molecular character; P and As show deeper quasi-atomic states, but still with substantial overlap of spin density onto surrounding host atoms. Particular attention is paid to the chalcogens. Muonium centres in Te show charge-state transitions already around room temperature; the identification of those in S and Se has been compli...

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Section: Metastability: Cage-centred and Bond-centred Muoniummentioning

confidence: 99%

Muonium as a model for interstitial hydrogen in the semiconducting and semimetallic elements

2009

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“…This scheme introduces a set of scaling factors. The scaled matrix element of the force constant,f:j is defined in terms of the unscaled oneJj as (7)…”

Section: Model and Methods Of Calculationmentioning

confidence: 99%

“…They regard that the doublet observed at 850 to 900 cm-' may not result from the SiH, configuration. Using the LCAO-MO-SCF method, Zacher et al [7] calculated the vibrational frequencies of the three-centre bond (Si-H-Si) in SiH, but did not consider others such as SiH,, SiH,, and (SiH,),. Although the addition of hydrogen to amorphous silicon may get a desired low localized defect state density, the form of hydrogen existing in hydrogenated amorphous silicon has not been completely clear.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Calculation of Infrared and Raman Spectra for Hydrogenated Amorphous Silicon

Zou

Zhang

Zhuang

et al. 1994

Physica Status Solidi (b)

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The ab initio method with the STO-3G basis set is used to calculate the infrared and Raman spectra of hydrogenated amorphous silicon. To remove the systematic deviation of the calculated frequencies due to the finite number of the basis functions and the small size of the cluster, a scaling method is used. The results are in good agreement with the experiments. The calculated results support that there are SiH, SiH,, SiH,, and (SiH,), configurations in hydrogenated amorphous silicon. The doublet lines are associated with the SiH, configuration.

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Quantum chemical modelling of three-centre Si-H-Si bonds in amorphous hydrogenated silicon

Zyubin¹,

Dembovsky

1993

Solid State Communications

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An LCAOMOSCF calculation of the infrared spectra of SiHSi three center bonds in aSi:H

Cited by 7 publications

References 11 publications

Muonium as a model for interstitial hydrogen in the semiconducting and semimetallic elements

Muonium as a model for interstitial hydrogen in the semiconducting and semimetallic elements

Ab Initio Calculation of Infrared and Raman Spectra for Hydrogenated Amorphous Silicon

Quantum chemical modelling of three-centre Si-H-Si bonds in amorphous hydrogenated silicon

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