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Title: Dopant Modulated Li Insertion in Si for Battery Anodes

Abstract

We examine the effects of p-type and n-type dopants on the lithiation of crystalline Si as related to Li-ion batteries. In situ Raman spectroscopy and electrochemistry are used to investigate two crystallographic faces, (100) and (111), for boron (B) and phosphorus (P) dopants, to monitor the insertion of Li and the associated transition to amorphous Si. Density functional theory calculations are used to investigate the lithiation of doped and undoped crystalline Si bulk and surface models. The experimental and computational results suggest that lithiation voltages are different for P-doped and B-doped Si. The B-doped surfaces are found to insert Li at higher voltages than P- and undoped surfaces but result in less Li insertion. These results provide an understanding of the effects on dopants on the lithiation of silicon which may ultimately aid in the development of alternate anode materials for Li-ion batteries.

Authors:
 [1];  [2];  [2];  [1]
  1. Univ. of Illinois, Urbana, IL (United States)
  2. Center for Nanoscale Materials, Argonne Nat'l Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC); Center for Electrical Energy Storage (CEES)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1065678
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 115; Journal Issue: 38; Related Information: CEES partners with Argonne National Laboratory (lead); University of Illinois, Urbana-Champaign; Northwest University; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; energy storage (including batteries and capacitors), charge transport, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Long, Brandon R., Chan, Maria K. Y., Greeley, Jeffrey P., and Gewirth, Andrew A. Dopant Modulated Li Insertion in Si for Battery Anodes. United States: N. p., 2011. Web. doi:10.1021/jp2060602.
Long, Brandon R., Chan, Maria K. Y., Greeley, Jeffrey P., & Gewirth, Andrew A. Dopant Modulated Li Insertion in Si for Battery Anodes. United States. doi:10.1021/jp2060602.
Long, Brandon R., Chan, Maria K. Y., Greeley, Jeffrey P., and Gewirth, Andrew A. Thu . "Dopant Modulated Li Insertion in Si for Battery Anodes". United States. doi:10.1021/jp2060602.
@article{osti_1065678,
title = {Dopant Modulated Li Insertion in Si for Battery Anodes},
author = {Long, Brandon R. and Chan, Maria K. Y. and Greeley, Jeffrey P. and Gewirth, Andrew A.},
abstractNote = {We examine the effects of p-type and n-type dopants on the lithiation of crystalline Si as related to Li-ion batteries. In situ Raman spectroscopy and electrochemistry are used to investigate two crystallographic faces, (100) and (111), for boron (B) and phosphorus (P) dopants, to monitor the insertion of Li and the associated transition to amorphous Si. Density functional theory calculations are used to investigate the lithiation of doped and undoped crystalline Si bulk and surface models. The experimental and computational results suggest that lithiation voltages are different for P-doped and B-doped Si. The B-doped surfaces are found to insert Li at higher voltages than P- and undoped surfaces but result in less Li insertion. These results provide an understanding of the effects on dopants on the lithiation of silicon which may ultimately aid in the development of alternate anode materials for Li-ion batteries.},
doi = {10.1021/jp2060602},
journal = {Journal of Physical Chemistry. C},
issn = {1932-7447},
number = 38,
volume = 115,
place = {United States},
year = {2011},
month = {9}
}