First Principles Molecular Dynamics Studies of a-Si and a-Si:H

1993 ◽  
Vol 297 ◽  
Author(s):  
P.A. Fedders
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Energy Gap ◽  
Dangling Bonds ◽  
Dynamics Simulations ◽  
Induced Defects ◽  
First Principles Molecular Dynamics

We give a brief description of the various classes of molecular dynamics simulations and then describe what we have learned from our simulations recently. This includes information on the nature of defects in a-Si:H including positions in the energy gap and localization, relaxation and rearrangement effects, light induced defects, and the motion of H atoms and Si dangling bonds.

Results from First Principles Molecular Dynamics Simulations on a-Si

1991 ◽  
Vol 219 ◽  
Author(s):  
Peter A. Fedders ◽  
David D. Drabold
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conduction Band ◽  
First Principles ◽  
Band Tailing ◽  
Dynamics Simulations ◽  
Induced Defects ◽  
First Principles Molecular Dynamics

ABSTRACTWe report on some recent results of first principles molecular dynamics simulations on a-Si. These simulations yield interesting results that challenge the standard beliefs about what constitutes a defect, how light induced defects arise, and about the origins of conduction band tailing.

scholarly journals Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations

ACS Catalysis ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8904-8915 ◽  
Author(s):  
Stefan A. F. Nastase ◽  
Pieter Cnudde ◽  
Louis Vanduyfhuys ◽  
Kristof De Wispelaere ◽  
Veronique Van Speybroeck ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Mechanistic Insight ◽  
Dynamics Simulations ◽  
Insight Into ◽  
First Principles Molecular Dynamics
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