First principal investigation of Fe- and Li- silicon compounds : доклад, тезисы доклада


Тип публикации: доклад, тезисы доклада, статья из сборника материалов конференций

Конференция: Asian School-Conference on Physics and Technology of Nanostructured Materials, ASCONanomat 2011; Vladivostok; Vladivostok

Год издания: 2012

Идентификатор DOI: 10.1016/j.phpro.2012.01.005

Ключевые слова: amorhous silicon, diffusion, Li-ion batteries, Silicide, β-FeSi2

Аннотация: Electronic and geometric structure of β-phase crystal FeSi2 as well as β-FeSi2 nanofilms and Si/FeSi2 interface is investigated by DFT calculations. It is revealed unusual increasing of the dielectric gap of crystal FeSi2 under different pressures. It is detected that (001) surface of β-FeSi2 slab, ended by Si atoms, is reconstructПоказать полностьюed with squares formed by Si atoms. Also FeSi2 nanofilms have conductivity explained by Fe atom layers. It is shown that contact of the (001) Si and β-FeSi2 plate lead to narrow perfect interface having conductivity near Fermi level mainly due to contribution of the silicide surface lavers. Also properties of lithium absorption inside crystal and amorphous silicon as well as inside silicon with impurities were investigated. For that a new method was developed which allow calculating a diffusion rate inside amorphous material when potential barriers are too high to apply conventional molecular dynamic method. It is demonstrated strong increasing of the lithium diffusion rate inside amorphous silicon in comparison with crystal silicon.

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Журнал: Physics Procedia

Выпуск журнала: 23

Номера страниц: 17-20

Издатель: Elsevier B.V.


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