Theory of Jahn–Teller distortions of the P donor in diamond

Eyre, R. J.; Goss, J. P.; Briddon, P.R.; Hagon, J. P.

doi:10.1088/0953-8984/17/37/018

Cited by 21 publications

(19 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…However, theory suggests that this relaxation does not lead to a significant deepening of the donor level: the Jahn-Teller energy in the neutral charge state obtained for relaxation to a tetragonal structure is less than 10% of the donor level energy [96,97].…”

mentioning

confidence: 94%

Theoretical models for doping diamond for semiconductor applications

Goss

Eyre

Briddon

2008

Physica Status Solidi (b)

View full text Add to dashboard Cite

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)

show abstract

mentioning

confidence: 94%

Theoretical models for doping diamond for semiconductor applications

Goss

Eyre

Briddon

2008

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

“…4 However, its donor level at 0.6 eV is still very deep. [5][6][7] Theoretical models of substitutional phosphorus [8][9][10][11] show a large outward distortion of the neighboring carbon atoms. The phosphorus itself either remains on site to give a tetrahedral defect 8,9 or distorts away from one of its carbon neighbors to give a trigonal symmetry 10 or conforms to C 2v , C 3v , and D 2d symmetries.…”

Section: Introductionmentioning

confidence: 99%

“…The phosphorus itself either remains on site to give a tetrahedral defect 8,9 or distorts away from one of its carbon neighbors to give a trigonal symmetry 10 or conforms to C 2v , C 3v , and D 2d symmetries. 11 However, recent electronparamagnetic-resonance ͑EPR͒ studies of P-doped diamond find a signal originating from a tetragonal defect, which disappears at temperatures above about 20 K. 12 This paper reports on a study of the phosphorus donor to clarify the question of its symmetry, its solubility, and its electrical properties. It is arranged as follows.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Symmetry of the phosphorus donor in diamond from first principles

Butorac

Mainwood

2008

Phys. Rev. B

View full text Add to dashboard Cite

Phosphorus is the only donor in diamond which can be used technologically. Several ab initio theoretical models have been published on substitutional phosphorus, and most of them have predicted that it should have tetrahedral or trigonal symmetry. Recent ab initio calculations suggested that C 2v , C 3v , and D 2d conformations reduce the total energy. Electron-paramagnetic-resonance experiments performed on phosphorus-doped diamond revealed a phosphorus-related center with tetragonal symmetry, although the signal is only observed below 20 K. We present a detailed ab initio study to show that the phosphorus substitutional atom has tetragonal symmetry at low temperatures. A study of the vibrational modes allows us to investigate the Jahn-Teller origin of the tetragonal distortion and to predict the solubility of phosphorus when grown by chemical vapor deposition with phosphine in the gas phase.

show abstract

“…10 The silanone group has been shown to be only marginally metastable in an aqueous environment. [11][12][13][14][15] Computational studies of the effects of oxide-layer formation may indicate a blueshift following the addition of a shell of oxide, 16 whereas hydroxyl termination has been shown to lead to redshifts. [16][17][18] Experimental data suggest that siliconoxide formation ͑i.e., Si-O-Si bonds͒ is thermodynamically favored over hydroxyl termination, 4,5,19 perhaps indicating that oxidation should generally yield a blueshift.…”

Section: Introductionmentioning

confidence: 99%

Effect of progressive oxidation on the optical properties of small silicon quantum dots: A computational study

2008

View full text Add to dashboard Cite

Studies of oxidation processes of small silicon quantum dots ͑Si-QDs͒ have generally concerned either isolated surface sites or the effect of full oxide shell or hydroxyl passivation. In this study we report the results from density-functional calculations examining the effect of a progressive oxidation of a Si-QD, either via insertion into Si-Si bonds or by replacement of surface Si-H bonds with Si-͑OH͒. The calculations reveal that oxide formation is favored over hydroxyl surface passivation, increasing oxide and hydroxyl exhibit qualitatively different effects on the optical gap, and for the current choice of Si-QD only high levels of oxygen incorporation lead to a significant blueshift in absorption.

show abstract

Theory of Jahn–Teller distortions of the P donor in diamond

Cited by 21 publications

References 28 publications

Theoretical models for doping diamond for semiconductor applications

Theoretical models for doping diamond for semiconductor applications

Symmetry of the phosphorus donor in diamond from first principles

Effect of progressive oxidation on the optical properties of small silicon quantum dots: A computational study

Contact Info

Product

Resources

About