Computational experiment in non-crystalline materials from first-principles: A case study of vibrations in hydrogenated amorphous silicon

2012 ◽  
Author(s):  
Franco Gaspari ◽  
Anatoli I. Shkrebtii ◽  
Ihor M. Kupchak ◽  
Tim Teatro ◽  
Laura Henderson
Keyword(s):  
Amorphous Silicon ◽  
First Principles ◽  
Computational Experiment ◽  
Hydrogenated Amorphous Silicon ◽  
Crystalline Materials ◽  
Hydrogenated Amorphous

Correlations between higher-order rings and microvoids in hydrogenated amorphous silicon

2015 ◽  
Vol 1757 ◽  
Author(s):  
Parthapratim Biswas ◽  
David Alan Drabold
Keyword(s):  
Amorphous Silicon ◽  
First Principles ◽  
Molecular Hydrogen ◽  
Hydrogenated Amorphous Silicon ◽  
Experimental Information ◽  
Higher Order ◽  
Hydrogenated Amorphous

ABSTRACTIn this paper we report the structure of voids in several thousand atom models of hydrogenated amorphous silicon. The models are produced by jointly employing experimental information from Smets and coworkers [1] and first principles simulations [2]. We demonstrate the existence of a useful correlation between the presence of large irreducible rings and the voids in hydrogenated amorphous silicon networks. Molecular hydrogen is observed in the models, and discussed.

First-principles Modeling of Structure, Vibrations, Electronic Properties and Bond Dynamics in Hydrogenated Amorphous Silicon: Theory versus Experiment

2009 ◽  
Vol 1153 ◽  
Author(s):  
Anatoli Shkrebtii ◽  
Ihor Kupchak ◽  
Franco Gaspari
Keyword(s):  
Amorphous Silicon ◽  
Electronic Properties ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
Hydrogenated Amorphous Silicon ◽  
Amorphous Structure ◽  
Material Structure ◽  
Electron Charge Density ◽  
Wide Range ◽  
Hydrogenated Amorphous

AbstractWe carried out extensive first-principles modeling of microscopic structural, vibrational, electronic properties and chemical bonding in hydrogenated amorphous silicon (a-Si:H) in a wide range of hydrogen concentration and preparation conditions. The theory has been compared with experimental results to comprehensively characterize this semiconductor material. The computer modeling includes ab-initio Molecular Dynamics (MD), atomic structure optimization, advanced signal processing and computer visualization of dynamics. We extracted parameters of hydrogen and silicon bonding, electron charge density and calculated electron density of states (EDOS) and hydrogen diffusion. A good agreement of the theory with various experiments allowed us to correlate microscopic processes at the atomic level with macroscopic properties. Here we focus on correlation of the amorphous structure of the material, atom dynamics and electronic properties. These results are of increasing interest due to extensive application of a-Si:H in modern research and technology and to the significance of detailed understanding of the material structure, bonding, disordering mechanisms and stability.

scholarly journals First-principles study of hydrogenated amorphous silicon

2009 ◽  
Vol 79 (15) ◽  
Author(s):  
K. Jarolimek ◽  
R. A. de Groot ◽  
G. A. de Wijs ◽  
M. Zeman
Keyword(s):  
Amorphous Silicon ◽  
First Principles ◽  
Hydrogenated Amorphous Silicon ◽  
First Principles Study ◽  
Hydrogenated Amorphous
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