First-principles studies of di-arsenic interstitial and its implications for arsenic-interstitial diffusion in crystalline silicon

2007 ◽  
Vol 401-402 ◽  
pp. 144-147 ◽  
Author(s):  
Yonghyun Kim ◽  
Taras A. Kirichenko ◽  
Ning Kong ◽  
Larry Larson ◽  
Sanjay K. Banerjee
Keyword(s):  
First Principles ◽  
Crystalline Silicon ◽  
Interstitial Diffusion

Interstitial diffusion of a helium atom in bulk Li4SiO4 crystal from first-principles calculations

2020 ◽  
Vol 46 (6) ◽  
pp. 8192-8199
Author(s):  
Ruijie Zhang ◽  
Shenggui Ma ◽  
Qingqing Wang ◽  
Chengjian Xiao ◽  
Chuanyu Zhang ◽  
...  
Keyword(s):  
Helium Atom ◽  
First Principles ◽  
First Principles Calculations ◽  
Interstitial Diffusion

First-Principles Study of Faceted Single-Crystalline Silicon Carbide Nanowires and Nanotubes

2008 ◽  
Vol 113 (3) ◽  
pp. 856-861 ◽  
Author(s):  
Zhenhai Wang ◽  
Mingwen Zhao ◽  
Tao He ◽  
Xuejuan Zhang ◽  
Zexiao Xi ◽  
...  
Keyword(s):  
Silicon Carbide ◽  
First Principles ◽  
Crystalline Silicon ◽  
Single Crystalline Silicon ◽  
Single Crystalline ◽  
First Principles Study

Modeling of the interstitial diffusion of boron in crystalline silicon

2012 ◽  
Vol 85 (4) ◽  
pp. 926-931
Author(s):  
O. I. Velichko ◽  
V. V. Aksenov ◽  
A. P. Kovaleva
Keyword(s):  
Crystalline Silicon ◽  
Interstitial Diffusion

Diffusion of Fluorine-Silicon Interstitial Complex in Crystalline Silicon

2005 ◽  
Vol 864 ◽  
Author(s):  
Scott A. Harrison ◽  
Thomas F. Edgar ◽  
Gyeong S. Hwang
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Charge State ◽  
First Principles ◽  
Density Functional ◽  
Positive Charge ◽  
Crystalline Silicon ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
And Diffusion

AbstractBased on first principles density functional theory calculations, we identify the structure and diffusion pathway for a fluorine-silicon interstitial complex (F-Sii). We find the F-Sii complex to be most stable in the singly positive charge state at all Fermi leVels. At mid-gap, the complex is found to have a binding energy of 1.08 eV relative to bond-centered F+ and (110)-split Sii. We find the F-Sii complex has an overall migration barrier of 0.76 eV, which suggests that this complex may play an important role in fluorine diffusion. Our results should lead to more accurate models that describe the behavior of fluorine co-implants crystalline silicon.

Self-interstitial diffusion and clustering with impurities in crystalline silicon

2004 ◽  
Vol 216 ◽  
pp. 80-89 ◽  
Author(s):  
S. Mirabella ◽  
D. De Salvador ◽  
E. Napolitani ◽  
F. Giannazzo ◽  
G. Impellizzeri ◽  
...  
Keyword(s):  
Crystalline Silicon ◽  
Interstitial Diffusion

Ultrafast chemical lithiation of single crystalline silicon nanowires: in situ characterization and first principles modeling

RSC Advances ◽  
2015 ◽  
Vol 5 (23) ◽  
pp. 17438-17443 ◽  
Author(s):  
Jong-Hyun Seo ◽  
Chia-Yun Chou ◽  
Yu-Hao Tsai ◽  
Yigil Cho ◽  
Tae-Yeon Seong ◽  
...  
Keyword(s):  
Silicon Nanowires ◽  
First Principles ◽  
Density Functional ◽  
Crystalline Silicon ◽  
Microscopy Study ◽  
Electron Microscopy Study ◽  
Single Crystalline Silicon ◽  
In Situ Characterization ◽  
Functional Theory

Through a combined density functional theory andin situscanning electron microscopy study, we demonstrate the ultrafast chemical lithiation of a singlec-Si nanowire brought into direct contact with Li metal in the absence of an electric field.

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