Intrinsic point defects in crystalline silicon: Tight-binding molecular dynamics studiesof self-diffusion, interstitial-vacancy recombination, and formation volumes

1997 ◽  
Vol 55 (21) ◽  
pp. 14279-14289 ◽  
Author(s):  
Meijie Tang ◽  
L. Colombo ◽  
Jing Zhu ◽  
T. Diaz de la Rubia
Keyword(s):  
Molecular Dynamics ◽  
Point Defects ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Intrinsic Point Defects ◽  
Self Diffusion

scholarly journals Tight-Binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

1995 ◽  
Vol 396 ◽  
Author(s):  
M. tang ◽  
L. colombo ◽  
T. Diaz De La Rubia
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Point Defects ◽  
Crystalline Silicon ◽  
Tight Binding ◽  
Diffusion Path ◽  
Binding Energies ◽  
Defect Clusters ◽  
Dynamics Simulations

AbstractTight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated.

Self Diffusion in SiC: the Role of Intrinsic Point Defects

2001 ◽  
Vol 353-356 ◽  
pp. 323-326 ◽  
Author(s):  
Alexander Mattausch ◽  
M. Bockstedte ◽  
Oleg Pankratov
Keyword(s):  
Point Defects ◽  
Intrinsic Point Defects ◽  
Self Diffusion

Point defects and stacking faults in TiSi2phases by tight binding molecular dynamics

2002 ◽  
Vol 14 (41) ◽  
pp. 9535-9553 ◽  
Author(s):  
M Iannuzzi ◽  
P Raiteri ◽  
M Celino ◽  
L Miglio
Keyword(s):  
Molecular Dynamics ◽  
Point Defects ◽  
Tight Binding ◽  
Stacking Faults

Defect Induced Amortization in Silicon: A Tight Binding Molecular Dynamics Simulation

1993 ◽  
Vol 321 ◽  
Author(s):  
D. Maric ◽  
L. Colombo
Keyword(s):  
Molecular Dynamics ◽  
Electronic Properties ◽  
Structural Properties ◽  
Crystalline Silicon ◽  
Ion Beam ◽  
Tight Binding ◽  
Dynamics Simulation ◽  
Rapid Quench ◽  
Amorphous Network ◽  
Different Temperatures

ABSTRACTWe present an investigation on the amorphization process of crystalline silicon induced by ion beam bombardment by simulating the insertion of self-interstitials at different temperatures. The simulation is carried out by tight-binding molecular dynamics which allows for a detailed characterization of the chemical bonding and electronic properties of the irradiated samples. The irradiation process consists of two steps: (i) insertion of defects at a constant rate; (ii) annealing of the sample and observation of its structural properties. Thanks to the large size of the simulation cell (up to 276 atoms) we can characterize the amorphous network both on the short-range and Medium-range length scale. Electronic properties are investigated as well and their evolution is monitored during the insertion process. Finally, we present a thorough comparison of the structural properties of the irradiated sample with amorphous silicon as obtained by rapid quench from the Melt.

scholarly journals Diffusion Engineering by Carbon in Silicon

2000 ◽  
Vol 610 ◽  
Author(s):  
Ulrich Goesele ◽  
Pierre Laveant ◽  
Rene Scholz ◽  
Norbert Engler ◽  
Peter Werner
Keyword(s):  
Point Defects ◽  
Crystalline Silicon ◽  
Bipolar Transistor ◽  
Precipitation Behavior ◽  
High Concentration ◽  
Intrinsic Point Defects ◽  
Influence Diffusion ◽  
Carbon Precipitation ◽  
Equilibrium Concentrations ◽  
Diffusion Mechanisms

AbstractThe possibility to suppress undesirable diffusion of the base dopant boron in siliconbased bipolar transistor structures by the incorporation of a high concentration of carbon has lead to renewed interest in the behavior of carbon in crystalline silicon. The present paper will review essential features of carbon in silicon including solubility, diffusion mechanisms and precipitation behavior. Based on this information the possibilities to use carbon to influence diffusion of dopants in silicon by the introduction of non-equilibrium concentrations of intrinsic point defects will be discussed as well as the reason for the relatively high resilience against carbon precipitation. Interactions between carbon and oxygen will be mentioned, especially in the context of an as yet unexplained fast out-diffusion of carbon close to the surface.

Self-diffusion in crystalline silicon: A Car-Parrinello molecular dynamics study

2011 ◽  
Vol 84 (20) ◽  
Author(s):  
Kenichi Koizumi ◽  
Mauro Boero ◽  
Yasuteru Shigeta ◽  
Atsushi Oshiyama
Keyword(s):  
Molecular Dynamics ◽  
Crystalline Silicon ◽  
Self Diffusion

Defect Induced Amortization in Silicon: A Tight Binding Molecular Dynamics Simulation

1993 ◽  
Vol 316 ◽  
Author(s):  
D. Maric ◽  
L. Colombo
Keyword(s):  
Molecular Dynamics ◽  
Electronic Properties ◽  
Structural Properties ◽  
Crystalline Silicon ◽  
Ion Beam ◽  
Tight Binding ◽  
Dynamics Simulation ◽  
Rapid Quench ◽  
Amorphous Network ◽  
Different Temperatures

ABSTRACTWe present an investigation on the amorphization process of crystalline silicon induced by ion beam bombardment by simulating the insertion of self-interstitials at different temperatures. The simulation is carried out by tight-binding molecular dynamics which allows for a detailed characterization of the chemical bonding and electronic properties of the irradiated samples. The irradiation process consists of two steps: (i) insertion of defects at a constant rate; (ii) annealing of the sample and observation of its structural properties. Thanks to the large size of the simulation cell (up to 276 atoms) we can characterize the amorphous network both on the short-range and medium-range length scale. Electronic properties are investigated as well and their evolution is monitored during the insertion process. Finally, we present a thorough comparison of the structural properties of the irradiated sample with amorphous silicon as obtained by rapid quench from the melt.

Molecular dynamics simulation of intrinsic point defects in germanium

2007 ◽  
Vol 303 (1) ◽  
pp. 12-17 ◽  
Author(s):  
P. Śpiewak ◽  
M. Muzyk ◽  
K.J. Kurzydłowski ◽  
J. Vanhellemont ◽  
K. Młynarczyk ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Point Defects ◽  
Dynamics Simulation ◽  
Intrinsic Point Defects

Self-diffusion of silicon in TiSi2 competing phases by tight-binding molecular dynamics

2001 ◽  
Vol 20 (3-4) ◽  
pp. 394-400 ◽  
Author(s):  
Marcella Iannuzzi ◽  
Paolo Raiteri ◽  
Leo Miglio
Keyword(s):  
Molecular Dynamics ◽  
Tight Binding ◽  
Self Diffusion
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