By Kugler, Sándor; Shimakawa, Koichi
Explains the way to use desktop modelling to appreciate amorphous semiconductors for researchers in good nation physics and semiconductor engineering.
summary: Explains easy methods to use computing device modelling to appreciate amorphous semiconductors for researchers in reliable country physics and semiconductor engineering
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Extra info for Amorphous Semiconductors
Hydrogen causes difficulties. In the MD process, all that is assumed is the validity of classical mechanics. An indicator of the validity of classical mechanics is the de Broglie h/ 2mE . 13 Bond angle distribution in an a‐Si model obtained by MD simulations. There is a significant peak at an angle of 60°. A large number of bond angles can be found around 90° too. Source: K. Kohary 2004 . Reproduced with permission of Taylor & Francis. for Si. 3 nm. The motion of a 1 eV hydrogen atom in the solid state can therefore only described by including quantum effects in the dynamics.
The bonding strength Bij should be a monotonically decreasing function of the number of competing bonds, the strength of the bonds, and the cosines of the angles with the competing bonds. The mathematical terms in the potential contain 64 fitting parameters. The other important class of amorphous semiconductors is chalcogenides. The model element for these is selenium. An empirical three‐body potential has been developed by Oligschleger et al.  with the intention of providing a description of the selenium–selenium interaction that is both realistic and simple.
R. (2000) Density functional theory modelling of amorphous silicon. Comput. Mater. , 17, 1–6. , and Harris, J. (2001) ab initio studies of the atomic and electronic structure of pure and hydrogenated a‐Si. Eur. Phys. J. B, 22, 443–453. Kohary, K. and Kugler, S. (2004) Growth of amorphous silicon: Low energy molecular dynamics simulation of atomic bombardment. Mol. , 30(1), 17–22. L. and Pusztai, L. (1988) Reverse Monte Carlo simulation: A new technique for the determination of disordered structures.