Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations

El-Mellouhi, Fedwa; Mousseau, Normand; Ordejón, Pablo

doi:10.1103/physrevb.70.205202

Cited by 84 publications

(77 citation statements)

References 58 publications

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“…We have shown previously, 15 in a study of the neutral vacancy in silicon, that a supercell of at least 216 atomic sites can be necessary in order to reduce the elastic and electronic selfinteraction and obtain the right symmetry around the defect. 16 As discussed in Sect.…”

Section: B Defects Formation Energies In Supercell Calculationsmentioning

confidence: 99%

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Self-vacancies in gallium arsenide: Anab initiocalculation

El-Mellouhi

Mousseau

2005

Phys. Rev. B

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We report here a reexamination of the static properties of vacancies in GaAs by means of firstprinciples density-functional calculations using localized basis sets. Our calculated formation energies yields results that are in good agreement with recent experimental and ab-initio calculation and provide a complete description of the relaxation geometry and energetic for various charge state of vacancies from both sublattices. Gallium vacancies are stable in the 0, −, −2, −3 charge state, but V −3Ga remains the dominant charge state for intrinsic and n-type GaAs, confirming results from positron annihilation. Interestingly, Arsenic vacancies show two successive negative-U transitions making only +1 , −1 and −3 charge states stable, while the intermediate defects are metastable. The second transition (−/−3) brings a resonant bond relaxation for V −3As similar to the one identified for silicon and GaAs divacancies.

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Section: B Defects Formation Energies In Supercell Calculationsmentioning

confidence: 99%

“…Size effects on defect formation energies have been widely discussed for a number of systems including the silicon vacancy (see Ref. 15 and references therein) and GaAs. 24 Size effects are found to be strong for cubic supercells smaller than 216±1 for both materials and becomes negligible for larger systems.…”

Section: −3mentioning

confidence: 99%

Self-vacancies in gallium arsenide: Anab initiocalculation

El-Mellouhi

Mousseau

2005

Phys. Rev. B

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“…It is well known that in crystalline silicon, a vacancy defect is a kind of important intrinsic point defect. * E-mail: shuyingzhong@163.com So far, lots of reports have been related with the mechanical and electronic properties of the vacancy defects in crystalline silicon, which mainly referred to the defects of monovacancy, divacancy and hexavacancy [8][9][10][11][12]. Generally, the simplest monovacancy plays a key role in self-diffusion and impurity diffusion.…”

Section: Introductionmentioning

confidence: 99%

First-principle calculations of effective mass of silicon crystal with vacancy defects

Zhong

Lei

2016

Materials Science-Poland

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The energy band structures and electron (hole) effective masses of perfect crystalline silicon and silicon with various vacancy defects are investigated by using the plane-wave pseudopotential method based on density functional theory. Our results show that the effect of monovacancy and divacancy on the energy band structure of crystalline silicon is primarily reflected in producing the gap states and the local states in valence band maximum. It also causes breaking the symmetry of energy bands resulting from the Jahn-Teller effect, while only producing the gap states for the crystalline silicon with hexavacancy ring. However, vacancy point defects could not essentially affect the effective masses that are derived from the native energy bands of crystalline silicon, except for the production of defect states. Simultaneously, the Jahn-Teller distortions only affect the gap states and the local states in valence band maximum, but do not change the symmetry of conduction band minimum and the nonlocal states in valence band maximum, thus the symmetry of the effective masses. In addition, we study the electron (hole) effective masses for the gap states and the local states in valence band maximum.

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“…This value, which comprises the sum of the V-formation and migration enthalpies, seems to be confirmed by recent theoretical results on the V-formation enthalpy of 3.17 eV and the energy barrier of 0.4 eV determined for vacancy hops. [3][4][5] However, the activation enthalpy of self-diffusion via vacancies becomes questionable by comparing with the activation enthalpy of dopant diffusion via vacancies. For example, antimony ͑Sb͒ is known to diffuse in Si via the vacancy mechanism with an activation enthalpy of 4.08 eV.…”

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The vacancy in silicon: A critical evaluation of experimental and theoretical results

Bracht

Chroneos

2008

Journal of Applied Physics

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Recent experimental studies of Shimizu et al. ͓Phys. Rev. Lett. 98, 095901 ͑2007͔͒ revealed an activation enthalpy of 3.6 eV for the vacancy contribution to Si self-diffusion. Although this value seems to be in accurate agreement with recent theoretical results, it is at variance with experiments on vacancy-mediated dopant diffusion in Si. In the present study we review results from electronic structure calculations and conclude that the calculations are consistent with an activation enthalpy of 4.5-4.6 eV rather than 3.6 eV for the vacancy contribution to self-diffusion. Moreover, our calculations predict activation enthalpies of 4.45 and 3.81 eV for the vacancy-mediated diffusion of phosphorus and antimony, respectively, in good agreement with the most recent experimental results. © 2008 American Institute of Physics. ͓DOI: 10.1063/1.2996284͔The technological application of silicon ͑Si͒ in electronic devices led to decades of research, and Si has become one of the most studied materials. In that respect it is surprising that the activation enthalpy of vacancy ͑V͒-mediated selfdiffusion is still controversial. Recent studies 1,2 support the view that the activation enthalpy of V-mediated selfdiffusion is about 3.6 eV. This value, which comprises the sum of the V-formation and migration enthalpies, seems to be confirmed by recent theoretical results on the V-formation enthalpy of 3.17 eV and the energy barrier of 0.4 eV determined for vacancy hops. [3][4][5] However, the activation enthalpy of self-diffusion via vacancies becomes questionable by comparing with the activation enthalpy of dopant diffusion via vacancies. For example, antimony ͑Sb͒ is known to diffuse in Si via the vacancy mechanism with an activation enthalpy of 4.08 eV. 6 Also the activation enthalpy of 4.44 eV for the V-mediated contribution to phosphorus ͑P͒ diffusion in silicon clearly exceeds the activation enthalpy of 3.6 eV proposed for self-diffusion via vacancies. 7 Taking into account this value of 3.6 eV, the higher activation enthalpy of dopant diffusion implies a repulsive interaction between the substitutional Sb and the vacancy. As a consequence, it is less probable for an Sb atom to find a vacancy in the neighborhood compared to the probability of the vacancy in the undisturbed silicon lattice. Accordingly, it is to be expected that the diffusion coefficient of Sb is lower than that of Si. However, all experiments on Sb diffusion in Si clearly demonstrate that Sb diffusion is faster than self-diffusion, indicating an attractive rather than a repulsive interaction between Sb and the V. 6 Therefore, the activation enthalpy of Sb diffusion in Si represents a definitive lower bound for the activation enthalpy of self-diffusion via vacancies, that is, the activation enthalpy of V-mediated self-diffusion must be higher than 4 eV to be consistent with our understanding on V-mediated dopant diffusion in Si. In this respect, the value of 3.6 eV reported by Shimizu et al. 1 for self-diffusion via vacancies is at variance with the V-mediated d...

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Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations

Cited by 84 publications

References 58 publications

Self-vacancies in gallium arsenide: Anab initiocalculation

Self-vacancies in gallium arsenide: Anab initiocalculation

First-principle calculations of effective mass of silicon crystal with vacancy defects

The vacancy in silicon: A critical evaluation of experimental and theoretical results

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