Molecular-Orbital Treatment for Deep Levels in Semiconductors: Substitutional Nitrogen and the Lattice Vacancy in Diamond

Messmer, R. P.; Watkins, G. D.

doi:10.1103/physrevb.7.2568

Cited by 322 publications

(62 citation statements)

References 92 publications

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“…5. The dramatic structural relaxation is sometimes referred [94] to as a Jahn-Teller or pseudo-Jahn-Teller effect, but this is probably not the case [95]. A first order Jahn-Teller effect occurs for systems with an orbitallydegenerate ground state of non-zero effective spin, but on- site substitutional nitrogen has an orbitally non-degenerate electronic state [95].…”

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confidence: 96%

Theoretical models for doping diamond for semiconductor applications

Goss

Eyre

Briddon

2008

Physica Status Solidi (b)

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Diamond is a material with superlative properties in terms of carrier mobilities and device characteristics for high power electronics applications. Although p‐type diamond is routinely available using boron, n‐type material via impurity doping during the growth of diamond has historically been limited in success, partly because nitrogen is a hyper‐deep donor, but compounded by the compact lattice leading to low solubilities for alternative species. Implantation doping is often hampered by persistent residual damage leading to significant levels of compensation and the formation of dopant complexes with lattice vacancies. Experiment has been augmented by the application of quantum‐chemical methods to assess the likely properties should specific impurities or impurity complexes be realisable in real materials. The review outlines many of the doping strategies explored for diamond, including simple impurity doping and co‐doping. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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confidence: 96%

Theoretical models for doping diamond for semiconductor applications

Goss

Eyre

Briddon

2008

Physica Status Solidi (b)

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“…Cluster models have been used to simulate the local properties of extended systems, including those with defects. 22 It has been possible to calculate the electronic structure of passivated Si clusters with up to 800 atoms, 23 although the geometric structures were not optimized. Combined density functional/molecular dynamics calculations have been used recently to show pressureinduced amorphization in a Si 35 H 36 cluster.…”

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confidence: 99%

Si-H clusters, defects, and hydrogenated silicon

2001

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All-electron density functional methods have been used to calculate the structures and energies of silicon/ hydrogen clusters with up to 148 atoms. Vibration frequencies are calculated for those clusters with less than 75 atoms. In addition to hydrogen-terminated clusters based on the structures of bulk Si, we study structures involving vacancies, divacancies, and additional H atoms. The results are compared with earlier work and provide vibration fingerprints that should aid the interpretation of measurements ͑such as infrared spectra͒ of hydrogenated crystalline and amorphous silicon.

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“…Within the linear-combination-of-atomicComputation 2016, 4, 14 3 of 8 orbitals (LCAO) representation, we have calculated the total density of one-electron states, N Ω pEq, according to the formula below [13][14][15]:…”

Section: Computational Detailsmentioning

confidence: 99%

Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States

et al. 2016

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Adsorption complexes of germanium on the reconstructed Si(001) (4ˆ2) surface have been simulated by the Si 96 Ge 2 H 84 cluster. For Ge atoms located on the surface layer, DFT calculations (B3LYP/6-31G**) of their 3d semicore-level energies have shown a clear-cut correlation between the 3d 5{2 chemical shifts and mutual arrangement of Ge atoms. Such a shift is positive when only one Ge atom penetrates into the crystalline substrate, while being negative for both penetrating Ge atoms. We interpret these results in terms of the charge distribution in clusters under consideration.

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Molecular-Orbital Treatment for Deep Levels in Semiconductors: Substitutional Nitrogen and the Lattice Vacancy in Diamond

Cited by 322 publications

References 92 publications

Theoretical models for doping diamond for semiconductor applications

Theoretical models for doping diamond for semiconductor applications

Si-H clusters, defects, and hydrogenated silicon

Influence of the Localization of Ge Atoms within the Si(001)(4 × 2) Surface Layer on Semicore One-Electron States

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