Chapter 1 Density-Functional Theory of sp-Bonded Defects in III/V Semiconductors

Scherz, Udo; Scheffler, Matthias

doi:10.1016/s0080-8784(08)62797-0

Cited by 20 publications

(29 citation statements)

References 98 publications

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“…In our calculations we have omitted the entropy part in F f and use only the formation energies when estimating the concentrations. The entropy differences can be of the order of 3k B , 6 which corresponds to internal energies ϳ0.2 eV in the temperature range of 400 to 500°C. The charge neutrality condition is used to define the Fermi level position.…”

Section: Methodsmentioning

confidence: 99%

“…In general, the electronic structure of the vacancies, antisites and interstitials is in qualitative agreement with the other III-V compounds. 6 The formation energy is affected by the Fermi level position due to the fact that the defects can exist in different charge states. Among the vacancy defects, V Ga acts as a triple acceptor: 1-3 electrons can be added to the defect with a positive extra energy per each added electron.…”

Section: A Structures and Energiesmentioning

confidence: 99%

“…GaAs is the most studied material, and to a large extent the results can be generalized to other III-V materials. 6 The defects with intrinsic metastabilities have attracted particular interest in III-V materials. 7 For example, the detection of a defect may depend on whether it is in the stable or the metastable configuration.…”

Section: Introductionmentioning

confidence: 99%

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Native defects and self-diffusion in GaSb

Hakala

Puska

Nieminen

2002

Journal of Applied Physics

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The native defects in GaSb have been studied with first-principles total-energy calculations. We report the structures and the formation energies of the stable defects and estimate the defect concentrations under different growth conditions. The most important native defect is the Ga Sb antisite, which acts as an acceptor. The other important defects are the acceptor-type Ga vacancy and the donor-type Ga interstitial. The Sb vacancies and interstitials are found to have much higher formation energies. A metastable state is observed for the Sb Ga antisite. The significantly larger concentrations of the Ga vacancies and interstitials compared to the corresponding Sb defects is in accordance with the asymmetric self-diffusion behavior in GaSb. The data supports the next-nearest-neighbor model for the self-diffusion, in which the migration occurs independently in the different sublattices. Self-diffusion is dominated by moving Ga atoms.

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Section: Methodsmentioning

confidence: 99%

Section: A Structures and Energiesmentioning

confidence: 99%

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Native defects and self-diffusion in GaSb

Hakala

Puska

Nieminen

2002

Journal of Applied Physics

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“…where c S is the concentration of sites in the crystal open to the defect [17]. GaAs is a compound material and in thermal equilibrium the stoichiometry of the crystal is determined by the chemical environment.…”

Section: Free Energy Of Formationmentioning

confidence: 99%

Theory of Self-Diffusion in GaAs*

Bockstedte¹,

Scheffler²

1997

Zeitschrift Für Physikalische Chemie

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Ab initio molecular dynamics simulations are employed to investigate the dominant migration mechanism of the gallium vacancy in GaAs as well as to assess its free energy of formation and the rate constant of gallium self-diffusion. Our analysis suggests that the vacancy migrates by second nearest neighbour hops. The calculated self-diffusion constant is in good agreement with the experimental value obtained in 69 GaAs/ 71 GaAs isotope heterostructures and at significant variance with that obtained earlier from interdiffusion experiments in GaAlAs/GaAsheterostructures.

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“…9,10,35 In principle, CTLs can be rigorously put in correspondence with experimentally measurable excitation and emission energies in defective semiconductors and insulators; 13 in an analogous spirit, the deltaself-consistent-field method allows one to compute electronic excitations in finite systems from total-energy differences. 11 In practice, of course, the error due to an approximate form of the xc term would affect total energies and hence the computed CTLs.…”

Section: Introductionmentioning

confidence: 99%

Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides

Gerosa

Bottani

Caramella

et al. 2015

The Journal of Chemical Physics

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We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors\ud (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid\ud density-functional method in which the fraction of exact exchange is material-dependent but obtained\ud ab initio in a self-consistent scheme. In particular, we calculate charge-transition levels relative to the\ud oxygen-vacancy defect and compare computed optical and thermal excitation/emission energies with\ud the available experimental results, shedding light on the underlying excitation mechanisms and related\ud materials properties. We find that this novel approach is able to reproduce not only ground-state\ud properties and band structures of perfect bulk oxide materials but also provides results consistent\ud with the optical and electrical behavior observed in the corresponding substoichiometric defective\ud systems. C 2015 AIP Publishing LLC. [http://dx.doi.org/10.1063/1.493180

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Chapter 1 Density-Functional Theory of sp-Bonded Defects in III/V Semiconductors

Cited by 20 publications

References 98 publications

Native defects and self-diffusion in GaSb

Native defects and self-diffusion in GaSb

Theory of Self-Diffusion in GaAs*

Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides

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