Научная электронная библиотека ULRICH'S Periodicals Directory

Сибирский государственный университет
науки и технологий имени академика М.Ф. Решетнева

Сибирский аэрокосмический журнал
ISSN 2712-8970 (Print) ISSN 2782-5760 (on-line)

Сведения об образовательной организации

UDK 544.18
THEORETICAL STUDY OF LITHIUM ATOMS PENETRATION INTO SILICON
N. S. Mikhaleva [1]*, A. A. Kuzubov [1], Z. I. Popov [2], A. D. Eremina [1], M. A. Visotin [1]
[1] Siberian Federal University, Institute of Nonferrous Metals and Materials 95, Krasnoyarsky Rabochy Av., Krasnoyarsk, 660025, Russian Federation [2] L. V. Kirensky Institute of Physics SB RAS 50, Akademgorodok Str., Krasnoyarsk, 660036, Russian Federation *E-mail: natasha.eliseeva90@gmail.com
The article deals with a theoretical investigation of lithium diffusion through silicon (001) surface within density functional theory formalism. It was shown that it is more energetically favorable for dilute lithium atoms to stay atop fully-relaxed silicon (001) surface than beneath it. This fact hampers the diffusion into the silicon crystal and the situation doesn't change significantly with increase in temperature. The frequencies of lithium atom hopping from the surface to the subsurface layers of silicon crystal were estimated. The analysis of frequencies for different transition paths indicates that in the case of dilute concentration Li atoms are likely to migrate through the surface from one type of sites (site L-located in channels between silicon dimers). With increasing of lithium concentration up to 1 monolayer and further, the silicon (001) surface swaps the asymmetric dimers reconstruction model for symmetric, leading to doubling of number of the sites in between silicon dimers. After the concentration reaches 2 monolayers, the binding energy of Li atoms on the surface becomes less than binding energy beneath the surface, so the diffusion turns to be thermodynamically allowed. As a result of the investigation, the ab-initio modeling puts light on the cause of experimentally observed decelerated lithium diffusion through silicon (001) surface and delivers an opportunity to determine possible techniques for surface modification, which will increase lithium atom binding energies in sites beneath silicon surface at low lithium concentrations.
diffusion, lithium, silicon, DFT.
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Mikhaleva Natalia Sergeevna – junior research fellow, Institute of Nonferrous Metals and Materials, Siberian Federal University. Е-mail: natasha.eliseeva90@gmail.com

Kuzubov Alexander Alexandrovich – Cand. Sc., Docent, Siberian Federal University. Е-mail: alex_xx@rambler.ru

Denisov Viktor Mikhailovich – Dr. Sc., Professor, Head of Department of Physical and Inorganic Chemistry, Siberian Federal University. Е-mail: VDenisov@sfu-kras.ru

Kovaleva Evgenia Andreevna – postgraduate student, assistant researcher, Siberian Federal University. Е-mail: kovaleva.evgeniya1991@mail.ru

Shostak Svetlana Alexandrovna – student, Siberian Federal University. Е-mail: sa.shostakk@gmail.com