Influence of the ab initio Calculation Parameters on Prediction of Energy of Point Defects in Silicon
https://doi.org/10.17073/1609-3577-2015-1-23-30
Abstract
Point defects play a key role in many of the microelectronics device technologies. Knowledge of the properties of point defects and characteristics of their behavior during radiative synthesis of microstructures for use in silicon devices allows one to optimize the
conditions of their production, improve their quality and improve the electronic properties. To a large extent this was due to the complexity of measuring the parameters of point defects. In this situation, of valuable help in studying the properties of point defects is numerical modeling, especially with the use of quantum mechanical methods based on density functional theory approach.
The paper describes a systematic study of the effect of various quantum−mechanical simulation approximations influence the calculated energy parameters of defects as applied to simple point defects in silicon. We have demonstrated that the choice of the form of the exchange−correlation functional has the strongest effect on the predicted defect formation energy, whereas the variation of the other considered approximations is of secondary importance for simulation predictions.
About the Authors
M. G. Ganchenkova
National Research Nuclear University «MEPhI», 31 Kashirskoe shosse, Moscow 115409, Russia
Russian Federation
Russian Federation
Сand. Sci. (Phys.−Math.), Senior Researcher
I. A. Supriadkina
National Research Centre «Kurchatov Institute», 1 Akademika Kurchatova Sq., Moscow 123182, Russia
Russian Federation
Russian Federation
Graduate Student the Faculty of Physics, Moscow State University, Research Associate at the Dorodnitsyn Computing Center of RAN
K. K. Abgaryan
Institution of Russian Academy of Sciences Dorodnicyn Computing Centre of RAS, 40 Vavilov Str., Moscow 119333, Russia
Russian Federation
Russian Federation
Сand. Sci. (Phys.−Math.), Head of the Section
D. I. Bazhanov
Lomonosov Moscow State University, 1 Leninskiye Gory, Moscow 119991, Russia
Russian Federation
Russian Federation
Сand. Sci. (Phys.−Math.)
I. V. Mutigullin
Institution of Russian Academy of Sciences Dorodnicyn Computing Centre of RAS, 40 Vavilov Str., Moscow 119333, Russia
Russian Federation
Russian Federation
Сand. Sci. (Phys.−Math.), Senior Researcher
V. A. Borodin
Graduate Student the Faculty of Physics, Moscow State University, Research Associate at the Dorodnitsyn Computing Center of RAN
Russian Federation
Russian Federation
Dr. Sci. (Phys.−Math.), Leading Researcher
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Review
For citations:
Ganchenkova M.G., Supriadkina I.A., Abgaryan K.K., Bazhanov D.I., Mutigullin I.V., Borodin V.A. Influence of the ab initio Calculation Parameters on Prediction of Energy of Point Defects in Silicon. Izvestiya Vysshikh Uchebnykh Zavedenii. Materialy Elektronnoi Tekhniki = Materials of Electronics Engineering. 2015;18(1):23-30. (In Russ.) https://doi.org/10.17073/1609-3577-2015-1-23-30
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