Elastic interaction of point defects in cubic and hexagonal crystals

Кукушкин, С. А.; Осипов, А. В.; Telyatnik, R S

doi:10.1134/s1063783416050140

Cited by 15 publications

(4 citation statements)

References 30 publications

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“…In other words, the attraction of C to V Si is similar to the action of a spring with a stiffness coefficient k = 6.2 eV Å −1 . The result obtained proves that the estimates made on the basis of the Green's function for point defects [7,9,20] were qualitatively correct.…”

Section: Energy Profile Intermediate and Transition States Of Heterog...supporting

confidence: 65%

“…This is due to the fact that the C atom and the silicon vacancy V Si are attracted to each other, forming a bound state, called dilatation dipole by analogy with an electric dipole. In [9,20], the interaction energy of C and V Si was estimated on the basis of the Green's function for point defects in a crystal with cubic symmetry. In that case, authors had to make a number of strong assumptions, in particular, to consider point defects as dimensionless.…”

Section: Energy Profile Intermediate and Transition States Of Heterog...mentioning

confidence: 99%

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Quantum mechanical theory of epitaxial transformation of silicon to silicon carbide

Кукушкин

Осипов

2017

J. Phys. D: Appl. Phys.

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The paper focuses on the study of transformation of silicon crystal into silicon carbide crystal via substitution reaction with carbon monoxide gas. As an example, the Si(1 0 0) surface is considered. The cross section of the potential energy surface of the first stage of transformation along the reaction pathway is calculated by the method of nudged elastic bands. It is found that in addition to intermediate states associated with adsorption of CO and SiO molecules on the surface, there is also an intermediate state in which all the atoms are strongly bonded to each other. This intermediate state significantly reduces the activation barrier of transformation down to 2.6 eV. The single imaginary frequencies corresponding to the two transition states of this transformation are calculated, one of which is reactant-like, whereas the other is product-like. By methods of quantum chemistry of solids, the second stage of this transformation is described, namely, the transformation of precarbide silicon into silicon carbide. Energy reduction per one cell is calculated for this ‘collapse’ process, and bond breaking energy is also found. Hence, it is concluded that the smallest size of the collapsing islet is 30 nm. It is shown that the chemical bonds of the initial silicon crystal are coordinately replaced by the bonds between Si and C in silicon carbide, which leads to a high quality of epitaxy and a low concentration of misfit dislocations.

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Section: Energy Profile Intermediate and Transition States Of Heterog...supporting

confidence: 65%

Section: Energy Profile Intermediate and Transition States Of Heterog...mentioning

confidence: 99%

Quantum mechanical theory of epitaxial transformation of silicon to silicon carbide

Кукушкин

Осипов

2017

J. Phys. D: Appl. Phys.

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“…The deformation component of the passivation mechanism will change the annealing conditions of the semiconductor crystal. The theory of elastic interaction of defects is considered in detail in a number of works [5,7].…”

Section: Model Of Atomic Hydrogen Passivation Of Electrically Active Centers In Cd1 -Xznxtementioning

confidence: 99%

Influence of the Degree of Atomic Hydrogen Passivation of Electrically Active Centers in Cd1 – xZnxTe on the Resolution of Optical Recording of Images with n-p-i-m Nanostructures

Brytan¹,

Peleshchak²,

Uhrun³

et al. 2021

J. Nano- Electron. Phys.

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An electrostatic-deformation model of atomic hydrogen passivation of electrically active centers of the type of compression defects in Cd1 -xZnxTe semiconductors is proposed. It is found that the effect of increasing passivation of electrically active centers in Cd1 -xZnxTe occurs when the concentration of atomic hydrogen NH does not exceed the concentration of acceptors NA (NH  NA), and weakening of the passivation effect is observed when the concentration of atomic hydrogen NH is much higher than the concentration of acceptors NA (NH  NA). The expression for the resolution Ri of optical-registering metal-dielectricsemiconductor nanostructures Cd1 -xZnxTe (0  x  1) is obtained and the resolution value for nonpassivated as well as for passivated in the hydrogen atmosphere semiconductor material Cd0.8Zn0.2Te is calculated, which is R1  6682 and R2  17423, respectively. A method for expanding the spectral range of optical information recording based on n-p-i-m nanostructures by changing the composition (0  x  1) of the solid solution Cd1 -xZnxTe is proposed.

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“…Обнаруженный в настоящей работе эффект взаимного притяжения КТ с трехмерной собственной дилатацией ставит вопрос о размерной устойчивости подобных гетероструктур. Отметим, что эффект притяжения (отталкивания) точечных дефектов с собственной дилатацией одного (противоположного) знака имеет место для их упругого взаимодействия вблизи плоской свободной поверхности [17], а также для дилатационных дефектов, находящихся в упругоанизотропном материале [18].…”

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Упругое Взаимодействие Квантовых Дисков В Гибридных QD/NW-структурах

Романов¹,

Колесникова²,

Гуткин³

et al. 2022

Письма В Журнал Технической Физики

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The elastic interaction of quantum disks (QDs) in a nanowire (NW), i.e., in a hybrid QD/NW structure with sharp heterointerfaces, is considered for the first time. Within the framework of the defect micromechanics approach, the energy of QD pair interaction is established and it is demonstrated that for QDs with a lattice mismatch of the same sign, an attraction zone appears to each other, depending on the ratio of the axial size of the QD to the radius of the NW. The discovered effect should be taken into account when choosing the modes of formation of hybrid QD/NW structures and in models explaining their properties.

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Elastic interaction of point defects in cubic and hexagonal crystals

Cited by 15 publications

References 30 publications

Quantum mechanical theory of epitaxial transformation of silicon to silicon carbide

Quantum mechanical theory of epitaxial transformation of silicon to silicon carbide

Influence of the Degree of Atomic Hydrogen Passivation of Electrically Active Centers in Cd1 – xZnxTe on the Resolution of Optical Recording of Images with n-p-i-m Nanostructures

Упругое Взаимодействие Квантовых Дисков В Гибридных QD/NW-структурах

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