A THEORETICAL STUDY OF LITHIUM ABSORPTION IN AMORPHOUS AND CRYSTALLINE SILICON

Описание

Тип публикации: статья из журнала

Год издания: 2011

Ключевые слова: diffusion, quantum chemical calculations, amorphous silicon, Amorphous silicon, Diffusion, Quantum chemical calculations

Аннотация: Lithium absorption in silicon is studied at the DFT level. By means of the developed method of modeling the structure of amorphous silicon, including with impurities, it is shown that with an increase in the lithium concentration intermediate amorphous Li(x)Si(y) phases, up to the crystalline Li(15)Si(4) phase, form in crystalline Показать полностьюsilicon. An increase in the silicon cell volume, as it is filled with lithium, is calculated. A nonlinear dependence of silicon voltage on lithium intercalation is found. The lithium diffusion coefficient in crystalline silicon at a low lithium concentration is calculated and it is demonstrated for amorphous silicon that lithium diffusion is substantially accelerated by the lattice deformation inherent in amorphous silicon. The calculated values can be used in the production of high-capacity lithium ion batteries with a silicon anode.

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Издание

Журнал: JOURNAL OF STRUCTURAL CHEMISTRY

Выпуск журнала: Vol. 52, Is. 5

Номера страниц: 861-869

ISSN журнала: 00224766

Место издания: NEW YORK

Издатель: SPRINGER

Авторы

  • Popov Z.I. (M. F. Reshetnev Siberian State Aerospace University)
  • Fedorov A.S. (M. F. Reshetnev Siberian State Aerospace University)
  • Kozhevnikova T.A. (L. V. Kirensky Institute of Physics,Siberian Division,Russian Academy of Sciences)
  • Kuzubov A.A. (Siberian Federal University)

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