Molecular Dynamics Studies of Defect Motion in a-Si:H

1994 ◽  
Vol 336 ◽  
Author(s):  
P. A. Fedders
Keyword(s):  
Molecular Dynamics ◽  
Time Evolution ◽  
First Principles ◽  
Activation Energies ◽  
Dangling Bond ◽  
Dangling Bonds ◽  
Relaxation Effects ◽  
Molecular Dynamics Methods ◽  
First Principles Molecular Dynamics

ABSTRACTFirst principles molecular dynamics methods are used to study the motion of defects including dangling bonds and H. We study motion among H passivating dangling bonds, bond centered H, and tetrahedral H. We find that relaxation effects can reduce activation energies by up to one eV. Our studies also include the actual simulation of the time evolution of an a-Si:H system for several picosec. Here we observe the motion of a dangling bond over several hops and the motion of an H atom by means dangling bond exchange.

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.

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